Reaction Routes of
H6C6
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ1644 TS13489
D6h ENERGY= 0.0 kJ/mol ( -232.2486456 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.1007427
CONNECTIONS:
o TS0 (459.2) o EQ28
o TS1 (403.8) o EQ50
o TS2 (904.4) o EQ50
o TS3 (501.9) o EQ115
o TS4 (507.8) o EQ115
o TS5 (879.7) o EQ275
o TS6 (822.3) o EQ719
o TS7 (681.5) o EQ732
o TS8 (744.9) o EQ738
o UDC0 o
C2v ENERGY= 150.5 kJ/mol ( -232.1913300 Hartree)
Energy+ZPE= 144.2 kJ/mol ZPE= 0.0983415
CONNECTIONS:
o TS9 (441.0) o EQ1
o TS10 (584.0) o EQ1
o TS11 (596.3) o EQ1
o TS12 (629.2) o EQ1
o TS13 (877.1) o EQ1
o TS14 (622.8) o EQ2
o TS15 (627.6) o EQ2
o TS16 (782.5) o EQ10
o TS17 (792.4) o EQ10
o TS18 (719.1) o EQ11
o TS19 (699.9) o EQ12
o TS20 (615.7) o EQ25
o TS21 (331.0) o EQ26
o TS22 (852.5) o EQ26
o TS23 (523.5) o EQ28
o TS24 (652.8) o EQ40
o TS25 (667.5) o EQ40
o TS26 (811.8) o EQ50
o TS27 (736.2) o EQ54
o TS28 (748.9) o EQ54
o TS29 (846.6) o EQ54
o TS30 (546.5) o EQ65
o TS31 (553.9) o EQ65
o TS32 (641.4) o EQ65
o TS33 (641.4) o EQ65
o TS34 (711.6) o EQ65
o TS35 (472.1) o EQ68
o TS36 (851.5) o EQ77
o TS37 (918.5) o EQ88
o TS38 (567.4) o EQ91
o TS39 (466.9) o EQ93
o TS40 (588.9) o EQ95
o TS41 (599.1) o EQ95
o TS42 (750.4) o EQ95
o TS43 (563.4) o EQ96
o TS44 (567.8) o EQ96
o TS45 (869.5) o EQ97
o TS46 (721.3) o EQ101
o TS47 (568.5) o EQ107
o TS48 (638.7) o EQ108
o TS49 (739.0) o EQ108
o TS50 (849.0) o EQ111
o TS51 (859.5) o EQ115
o TS52 (789.2) o EQ121
o TS53 (538.2) o EQ152
o TS54 (545.4) o EQ155
o TS55 (524.4) o EQ165
o TS56 (640.8) o EQ204
o TS57 (609.7) o EQ221
o TS58 (612.5) o EQ312
o TS59 (615.1) o EQ312
o TS60 (702.3) o EQ313
o TS61 (769.1) o EQ384
o TS62 (914.8) o EQ441
o TS63 (655.9) o EQ478
o TS64 (629.2) o EQ499
o TS65 (704.0) o EQ507
o TS66 (753.3) o EQ548
o TS67 (769.6) o EQ556
o TS68 (972.7) o EQ739
o TS69 (780.0) o EQ835
o TS70 (791.2) o EQ835
o TS71 (804.0) o EQ858
o TS72 (790.4) o EQ958
o TS73 (827.8) o EQ1008
o TS74 (828.9) o EQ1008
o TS75 (836.8) o EQ1110
o TS76 (584.4) o DDC0
o TS77 (810.8) o DDC1
o TS78 (1125.4) o DDC2
o UDC1 o
o UDC2 o
o UDC3 o
C2v ENERGY= 272.0 kJ/mol ( -232.1450419 Hartree)
Energy+ZPE= 260.6 kJ/mol ZPE= 0.0964093
CONNECTIONS:
o TS14 (622.8) o EQ1
o TS15 (627.6) o EQ1
o TS79 (688.5) o EQ6
o TS80 (713.2) o EQ10
o TS81 (722.2) o EQ10
o TS82 (454.3) o EQ25
o TS83 (672.2) o EQ53
o TS84 (578.8) o EQ68
o TS85 (550.2) o EQ93
o TS86 (693.2) o EQ93
o TS87 (698.5) o EQ95
o TS88 (626.6) o EQ108
o TS89 (718.0) o EQ140
o TS90 (833.7) o EQ170
o TS91 (844.3) o EQ170
o TS92 (862.8) o EQ170
o TS93 (727.4) o EQ196
o TS94 (746.0) o EQ196
o TS95 (602.0) o EQ300
o TS96 (659.8) o EQ328
o TS97 (675.6) o EQ328
o TS98 (798.1) o EQ328
o TS99 (714.1) o EQ427
o TS100 (705.9) o EQ435
o TS101 (624.1) o EQ499
o TS102 (719.5) o EQ584
o TS103 (686.0) o EQ587
o TS104 (647.3) o EQ611
o TS105 (746.7) o EQ616
o TS106 (649.1) o EQ661
o TS107 (752.0) o EQ663
o TS108 (715.3) o EQ787
o TS109 (937.0) o EQ1481
o TS110 (936.1) o EQ1482
o TS111 (653.6) o DDC3
o TS112 (802.2) o DDC4
o UDC4 o
o UDC5 o
o UDC6 o
C2h ENERGY= 277.1 kJ/mol ( -232.1430937 Hartree)
Energy+ZPE= 263.3 kJ/mol ZPE= 0.0955048
CONNECTIONS:
o TS113 (691.9) o EQ3
o TS114 (281.1) o EQ4
o TS115 (587.4) o EQ4
o TS116 (588.9) o EQ4
o TS117 (626.6) o EQ4
o TS118 (626.6) o EQ4
o TS119 (635.1) o EQ4
o TS120 (959.2) o EQ4
o TS121 (711.9) o EQ5
o TS122 (676.2) o EQ9
o TS123 (782.3) o EQ42
o TS124 (1124.3) o EQ43
o TS125 (734.2) o EQ48
o TS126 (739.6) o EQ48
o TS127 (711.6) o EQ56
o TS128 (670.8) o EQ63
o TS129 (705.0) o EQ73
o TS130 (625.0) o EQ123
o TS131 (613.9) o EQ163
o TS132 (580.3) o EQ185
o TS133 (567.8) o EQ199
o TS134 (525.1) o EQ208
o TS135 (640.3) o EQ272
o TS136 (644.3) o EQ272
o TS137 (840.0) o EQ334
o TS138 (807.7) o EQ355
o TS139 (584.9) o EQ414
o TS140 (587.1) o EQ414
o TS141 (641.1) o EQ585
o TS142 (629.1) o EQ586
o TS143 (637.5) o EQ604
o TS144 (651.5) o EQ604
o TS145 (760.3) o EQ617
o TS146 (740.6) o EQ668
o TS147 (966.5) o EQ669
o TS148 (749.4) o EQ818
o TS149 (804.0) o EQ827
o TS150 (973.9) o EQ1039
o TS151 (908.2) o EQ1254
o TS152 (867.8) o EQ1273
o TS153 (866.9) o EQ1282
o TS154 (976.0) o EQ1553
o TS155 (977.9) o EQ1553
o TS156 (991.9) o EQ1555
o TS157 (985.2) o EQ1558
o TS158 (982.5) o EQ1560
o TS159 (982.5) o EQ1560
o TS160 (1000.6) o EQ1562
o TS161 (753.7) o DDC5
o TS162 (862.9) o DDC6
o UDC7 o
o UDC8 o
o UDC9 o
C2 ENERGY= 277.2 kJ/mol ( -232.1430660 Hartree)
Energy+ZPE= 263.4 kJ/mol ZPE= 0.0954874
CONNECTIONS:
o TS114 (281.1) o EQ3
o TS115 (587.4) o EQ3
o TS116 (588.9) o EQ3
o TS117 (626.6) o EQ3
o TS118 (626.6) o EQ3
o TS119 (635.1) o EQ3
o TS120 (959.2) o EQ3
o TS163 (629.5) o EQ4
o TS164 (825.4) o EQ4
o TS165 (685.3) o EQ13
o TS166 (786.9) o EQ35
o TS167 (796.9) o EQ35
o TS168 (809.8) o EQ35
o TS169 (814.6) o EQ35
o TS170 (713.0) o EQ56
o TS171 (669.8) o EQ63
o TS172 (700.1) o EQ78
o TS173 (932.9) o EQ78
o TS174 (943.2) o EQ89
o TS175 (654.7) o EQ99
o TS176 (547.9) o EQ109
o TS177 (686.9) o EQ109
o TS178 (624.3) o EQ123
o TS179 (626.1) o EQ129
o TS180 (706.0) o EQ129
o TS181 (613.2) o EQ170
o TS182 (621.1) o EQ170
o TS183 (872.7) o EQ171
o TS184 (517.0) o EQ180
o TS185 (562.0) o EQ182
o TS186 (580.4) o EQ187
o TS187 (780.0) o EQ246
o TS188 (823.1) o EQ246
o TS189 (640.1) o EQ257
o TS190 (924.4) o EQ274
o TS191 (853.4) o EQ330
o TS192 (795.1) o EQ339
o TS193 (693.6) o EQ368
o TS194 (674.0) o EQ373
o TS195 (799.8) o EQ380
o TS196 (798.4) o EQ383
o TS197 (583.4) o EQ393
o TS198 (794.5) o EQ476
o TS199 (818.8) o EQ476
o TS200 (629.1) o EQ585
o TS201 (641.0) o EQ586
o TS202 (637.5) o EQ605
o TS203 (651.8) o EQ605
o TS204 (780.0) o EQ818
o TS205 (819.6) o EQ1000
o TS206 (819.3) o EQ1002
o TS207 (863.9) o EQ1127
o TS208 (1184.9) o EQ1151
o TS209 (868.8) o EQ1194
o TS210 (912.7) o EQ1251
o TS211 (975.7) o EQ1552
o TS212 (973.6) o EQ1553
o TS213 (974.2) o EQ1553
o TS214 (981.0) o EQ1559
o TS215 (741.9) o DDC7
o TS216 (742.0) o DDC8
o TS217 (947.9) o DDC9
o UDC10 o
o UDC11 o
Cs ENERGY= 284.2 kJ/mol ( -232.1404137 Hartree)
Energy+ZPE= 268.7 kJ/mol ZPE= 0.0948337
CONNECTIONS:
o TS121 (711.9) o EQ3
o TS218 (651.2) o EQ5
o TS219 (605.8) o EQ6
o TS220 (683.0) o EQ6
o TS221 (693.1) o EQ6
o TS222 (842.7) o EQ10
o TS223 (319.9) o EQ11
o TS224 (650.8) o EQ11
o TS225 (677.4) o EQ11
o TS226 (693.8) o EQ14
o TS227 (638.6) o EQ36
o TS228 (782.4) o EQ44
o TS229 (1146.5) o EQ44
o TS230 (762.4) o EQ47
o TS231 (780.1) o EQ48
o TS232 (779.4) o EQ60
o TS233 (646.6) o EQ74
o TS234 (677.3) o EQ74
o TS235 (677.4) o EQ74
o TS236 (1008.1) o EQ81
o TS237 (718.7) o EQ119
o TS238 (806.9) o EQ129
o TS239 (709.4) o EQ132
o TS240 (705.6) o EQ134
o TS241 (485.8) o EQ147
o TS242 (487.7) o EQ157
o TS243 (842.4) o EQ157
o TS244 (514.4) o EQ164
o TS245 (872.1) o EQ164
o TS246 (873.3) o EQ164
o TS247 (666.2) o EQ167
o TS248 (726.7) o EQ171
o TS249 (828.5) o EQ203
o TS250 (563.9) o EQ239
o TS251 (764.6) o EQ242
o TS252 (714.9) o EQ257
o TS253 (687.2) o EQ310
o TS254 (613.5) o EQ337
o TS255 (604.2) o EQ353
o TS256 (653.8) o EQ417
o TS257 (599.1) o EQ474
o TS258 (599.4) o EQ474
o TS259 (936.3) o EQ474
o TS260 (936.3) o EQ474
o TS261 (943.9) o EQ474
o TS262 (641.8) o EQ490
o TS263 (620.4) o EQ491
o TS264 (632.0) o EQ516
o TS265 (940.9) o EQ516
o TS266 (652.2) o EQ627
o TS267 (656.8) o EQ627
o TS268 (1005.0) o EQ629
o TS269 (1028.6) o EQ629
o TS270 (1002.2) o EQ639
o TS271 (648.3) o EQ655
o TS272 (650.3) o EQ655
o TS273 (704.1) o EQ755
o TS274 (969.1) o EQ806
o TS275 (1058.5) o EQ1013
o TS276 (998.9) o EQ1118
o TS277 (1000.5) o EQ1130
o TS278 (999.3) o EQ1132
o TS279 (1062.9) o EQ1133
o TS280 (1000.8) o EQ1139
o TS281 (842.8) o EQ1201
o TS282 (872.4) o EQ1213
o TS283 (855.1) o EQ1260
o TS284 (1118.0) o EQ1307
o TS285 (1078.6) o EQ1329
o TS286 (914.8) o EQ1338
o TS287 (916.8) o EQ1338
o TS288 (915.7) o EQ1344
o TS289 (915.8) o EQ1344
o TS290 (921.7) o EQ1353
o TS291 (947.9) o EQ1429
o TS292 (952.0) o EQ1434
o TS293 (948.2) o EQ1445
o TS294 (947.3) o EQ1450
o TS295 (956.2) o EQ1547
o TS296 (1004.4) o EQ1581
o TS297 (1015.3) o EQ1583
o TS298 (1005.6) o EQ1586
o TS299 (728.5) o DDC10
o TS300 (735.6) o DDC11
o TS301 (762.0) o DDC12
o TS302 (768.5) o DDC13
o TS303 (769.0) o DDC14
o TS304 (841.3) o DDC15
o UDC12 o
o UDC13 o
o UDC14 o
o UDC15 o
o UDC16 o
Cs ENERGY= 285.2 kJ/mol ( -232.1400078 Hartree)
Energy+ZPE= 270.4 kJ/mol ZPE= 0.0951122
CONNECTIONS:
o TS79 (688.5) o EQ2
o TS219 (605.8) o EQ5
o TS220 (683.0) o EQ5
o TS221 (693.1) o EQ5
o TS305 (689.9) o EQ6
o TS306 (691.4) o EQ6
o TS307 (708.7) o EQ6
o TS308 (1004.2) o EQ6
o TS309 (718.9) o EQ11
o TS310 (321.3) o EQ12
o TS311 (653.2) o EQ12
o TS312 (657.4) o EQ12
o TS313 (657.4) o EQ12
o TS314 (691.1) o EQ14
o TS315 (523.3) o EQ25
o TS316 (640.2) o EQ29
o TS317 (733.2) o EQ29
o TS318 (1007.8) o EQ34
o TS319 (1007.8) o EQ34
o TS320 (1080.2) o EQ34
o TS321 (665.4) o EQ36
o TS322 (700.2) o EQ41
o TS323 (715.3) o EQ41
o TS324 (669.4) o EQ44
o TS325 (791.9) o EQ44
o TS326 (714.5) o EQ47
o TS327 (765.1) o EQ47
o TS328 (946.9) o EQ60
o TS329 (713.1) o EQ68
o TS330 (624.4) o EQ74
o TS331 (751.1) o EQ80
o TS332 (702.9) o EQ81
o TS333 (776.2) o EQ94
o TS334 (658.7) o EQ101
o TS335 (938.7) o EQ101
o TS336 (702.3) o EQ102
o TS337 (757.2) o EQ124
o TS338 (971.2) o EQ124
o TS339 (800.9) o EQ126
o TS340 (851.6) o EQ136
o TS341 (515.9) o EQ152
o TS342 (872.9) o EQ152
o TS343 (489.5) o EQ154
o TS344 (843.1) o EQ154
o TS345 (488.8) o EQ161
o TS346 (668.8) o EQ171
o TS347 (732.0) o EQ246
o TS348 (572.9) o EQ247
o TS349 (861.2) o EQ247
o TS350 (1192.7) o EQ247
o TS351 (689.2) o EQ304
o TS352 (623.7) o EQ345
o TS353 (603.0) o EQ354
o TS354 (612.5) o EQ355
o TS355 (886.0) o EQ355
o TS356 (900.7) o EQ382
o TS357 (633.1) o EQ466
o TS358 (633.1) o EQ466
o TS359 (598.1) o EQ474
o TS360 (938.4) o EQ474
o TS361 (939.9) o EQ474
o TS362 (944.1) o EQ474
o TS363 (827.4) o EQ477
o TS364 (714.9) o EQ495
o TS365 (638.4) o EQ615
o TS366 (646.0) o EQ631
o TS367 (647.1) o EQ631
o TS368 (1008.4) o EQ639
o TS369 (653.9) o EQ674
o TS370 (659.6) o EQ674
o TS371 (671.9) o EQ718
o TS372 (683.9) o EQ718
o TS373 (919.8) o EQ719
o TS374 (679.9) o EQ724
o TS375 (701.1) o EQ737
o TS376 (872.6) o EQ796
o TS377 (751.1) o EQ815
o TS378 (1197.0) o EQ1011
o TS379 (984.9) o EQ1037
o TS380 (826.9) o EQ1086
o TS381 (1068.7) o EQ1132
o TS382 (844.3) o EQ1183
o TS383 (873.8) o EQ1183
o TS384 (853.6) o EQ1294
o TS385 (859.8) o EQ1311
o TS386 (861.0) o EQ1311
o TS387 (886.9) o EQ1313
o TS388 (890.0) o EQ1313
o TS389 (862.4) o EQ1335
o TS390 (942.7) o EQ1429
o TS391 (950.2) o EQ1429
o TS392 (944.9) o EQ1437
o TS393 (954.1) o EQ1458
o TS394 (1154.0) o EQ1513
o TS395 (953.9) o EQ1528
o TS396 (942.7) o EQ1530
o TS397 (1156.5) o EQ1531
o TS398 (1255.8) o EQ1531
o TS399 (994.8) o EQ1571
o TS400 (998.7) o EQ1571
o TS401 (995.5) o EQ1572
o TS402 (1000.5) o EQ1572
o TS403 (1007.3) o EQ1575
o TS404 (1022.9) o EQ1575
o TS405 (999.6) o EQ1576
o TS406 (999.8) o EQ1578
o TS407 (1000.2) o EQ1579
o TS408 (1006.4) o EQ1580
o TS409 (1004.2) o EQ1584
o TS410 (1024.7) o EQ1593
o TS411 (713.2) o DDC16
o TS412 (733.7) o DDC17
o TS413 (761.2) o DDC18
o TS414 (766.4) o DDC19
o TS415 (784.7) o DDC20
o TS416 (795.2) o DDC21
o TS417 (813.0) o DDC22
o TS418 (829.5) o DDC23
o TS419 (854.7) o DDC24
o TS420 (873.5) o DDC25
o TS421 (901.7) o DDC26
o UDC17 o
o UDC18 o
o UDC19 o
o UDC20 o
o UDC21 o
D3 ENERGY= 291.7 kJ/mol ( -232.1375515 Hartree)
Energy+ZPE= 277.8 kJ/mol ZPE= 0.0954497
CONNECTIONS:
o TS422 (291.7) o EQ7
o TS423 (721.9) o EQ16
o TS424 (1004.6) o EQ782
o UDC22 o
D3 ENERGY= 291.7 kJ/mol ( -232.1375503 Hartree)
Energy+ZPE= 277.7 kJ/mol ZPE= 0.0954238
CONNECTIONS:
o TS425 (721.9) o EQ16
o TS426 (721.9) o EQ17
o TS427 (620.1) o EQ168
o TS428 (620.1) o EQ169
o TS429 (523.6) o EQ237
o TS430 (569.5) o EQ237
o TS431 (569.5) o EQ237
o TS432 (798.9) o DDC27
o TS433 (798.9) o DDC28
o UDC23 o
Cs ENERGY= 294.1 kJ/mol ( -232.1366139 Hartree)
Energy+ZPE= 278.6 kJ/mol ZPE= 0.0948359
CONNECTIONS:
o TS122 (676.2) o EQ3
o TS434 (505.4) o EQ9
o TS435 (598.9) o EQ9
o TS436 (657.8) o EQ9
o TS437 (861.4) o EQ9
o TS438 (867.5) o EQ9
o TS439 (933.6) o EQ9
o TS440 (936.9) o EQ9
o TS441 (331.5) o EQ13
o TS442 (610.9) o EQ13
o TS443 (656.3) o EQ13
o TS444 (658.7) o EQ13
o TS445 (662.5) o EQ13
o TS446 (611.0) o EQ15
o TS447 (620.0) o EQ17
o TS448 (626.3) o EQ22
o TS449 (665.4) o EQ42
o TS450 (684.2) o EQ42
o TS451 (654.4) o EQ43
o TS452 (711.7) o EQ43
o TS453 (679.1) o EQ45
o TS454 (692.6) o EQ53
o TS455 (655.9) o EQ76
o TS456 (675.4) o EQ76
o TS457 (933.6) o EQ76
o TS458 (750.9) o EQ131
o TS459 (858.8) o EQ136
o TS460 (590.3) o EQ253
o TS461 (631.0) o EQ256
o TS462 (614.5) o EQ257
o TS463 (641.3) o EQ272
o TS464 (554.0) o EQ304
o TS465 (555.3) o EQ304
o TS466 (553.6) o EQ310
o TS467 (554.1) o EQ310
o TS468 (866.5) o EQ321
o TS469 (773.1) o EQ328
o TS470 (808.2) o EQ328
o TS471 (764.7) o EQ376
o TS472 (935.1) o EQ376
o TS473 (626.6) o EQ394
o TS474 (622.0) o EQ417
o TS475 (622.0) o EQ417
o TS476 (622.0) o EQ417
o TS477 (970.5) o EQ417
o TS478 (618.1) o EQ437
o TS479 (622.5) o EQ453
o TS480 (657.4) o EQ678
o TS481 (661.7) o EQ692
o TS482 (665.5) o EQ692
o TS483 (983.5) o EQ754
o TS484 (1004.5) o EQ792
o TS485 (787.6) o EQ878
o TS486 (1194.8) o EQ1132
o TS487 (934.0) o EQ1380
o TS488 (932.1) o EQ1382
o TS489 (930.3) o EQ1391
o TS490 (960.7) o EQ1508
o TS491 (960.7) o EQ1508
o TS492 (960.6) o EQ1509
o TS493 (961.3) o EQ1509
o TS494 (964.7) o EQ1513
o TS495 (959.2) o EQ1529
o TS496 (705.3) o DDC29
o TS497 (737.4) o DDC30
o TS498 (770.9) o DDC31
o TS499 (786.6) o DDC32
o TS500 (789.3) o DDC33
o TS501 (796.7) o DDC34
o TS502 (967.3) o DDC35
o UDC24 o
o UDC25 o
o UDC26 o
o UDC27 o
Cs ENERGY= 298.2 kJ/mol ( -232.1350838 Hartree)
Energy+ZPE= 282.5 kJ/mol ZPE= 0.0947555
CONNECTIONS:
o TS16 (782.5) o EQ1
o TS17 (792.4) o EQ1
o TS80 (713.2) o EQ2
o TS81 (722.2) o EQ2
o TS222 (842.7) o EQ5
o TS503 (716.1) o EQ10
o TS504 (680.2) o EQ11
o TS505 (954.5) o EQ12
o TS506 (644.4) o EQ13
o TS507 (326.6) o EQ14
o TS508 (637.2) o EQ30
o TS509 (677.2) o EQ35
o TS510 (777.6) o EQ35
o TS511 (792.9) o EQ35
o TS512 (818.9) o EQ35
o TS513 (634.7) o EQ40
o TS514 (788.1) o EQ42
o TS515 (582.3) o EQ62
o TS516 (770.0) o EQ62
o TS517 (655.8) o EQ71
o TS518 (779.9) o EQ71
o TS519 (683.2) o EQ81
o TS520 (968.4) o EQ108
o TS521 (756.1) o EQ145
o TS522 (500.3) o EQ155
o TS523 (502.2) o EQ181
o TS524 (534.3) o EQ181
o TS525 (571.5) o EQ199
o TS526 (602.3) o EQ224
o TS527 (567.0) o EQ263
o TS528 (689.6) o EQ263
o TS529 (771.4) o EQ309
o TS530 (790.7) o EQ329
o TS531 (582.5) o EQ353
o TS532 (707.4) o EQ368
o TS533 (763.8) o EQ408
o TS534 (622.3) o EQ409
o TS535 (733.3) o EQ409
o TS536 (591.6) o EQ414
o TS537 (592.5) o EQ414
o TS538 (844.7) o EQ414
o TS539 (909.4) o EQ437
o TS540 (637.9) o EQ495
o TS541 (633.8) o EQ496
o TS542 (789.4) o EQ521
o TS543 (802.9) o EQ521
o TS544 (648.9) o EQ616
o TS545 (716.4) o EQ616
o TS546 (643.3) o EQ629
o TS547 (848.5) o EQ629
o TS548 (689.0) o EQ644
o TS549 (934.2) o EQ653
o TS550 (650.4) o EQ663
o TS551 (650.3) o EQ667
o TS552 (654.6) o EQ670
o TS553 (694.6) o EQ717
o TS554 (688.9) o EQ724
o TS555 (955.8) o EQ790
o TS556 (742.7) o EQ816
o TS557 (765.8) o EQ831
o TS558 (779.5) o EQ831
o TS559 (890.0) o EQ839
o TS560 (793.8) o EQ858
o TS561 (1017.5) o EQ946
o TS562 (972.2) o EQ1008
o TS563 (872.2) o EQ1181
o TS564 (846.0) o EQ1222
o TS565 (892.1) o EQ1227
o TS566 (914.4) o EQ1275
o TS567 (925.8) o EQ1465
o TS568 (965.3) o EQ1540
o TS569 (977.5) o EQ1548
o TS570 (625.6) o DDC36
o TS571 (728.0) o DDC37
o TS572 (774.6) o DDC38
o TS573 (784.8) o DDC39
o TS574 (800.4) o DDC40
o TS575 (813.5) o DDC41
o TS576 (817.8) o DDC42
o TS577 (847.3) o DDC43
o TS578 (862.1) o DDC44
o TS579 (867.9) o DDC45
o TS580 (920.3) o DDC46
o UDC28 o
o UDC29 o
o UDC30 o
o UDC31 o
o UDC32 o
o UDC33 o
[ EQ11 ] C1 ENERGY= 299.3 kJ/mol ( -232.1346414 Hartree)
Energy+ZPE= 283.4 kJ/mol ZPE= 0.0946993
CONNECTIONS:
o TS18 (719.1) o EQ1
o TS223 (319.9) o EQ5
o TS224 (650.8) o EQ5
o TS225 (677.4) o EQ5
o TS309 (718.9) o EQ6
o TS504 (680.2) o EQ10
o TS581 (300.0) o EQ11
o TS582 (503.3) o EQ11
o TS583 (652.6) o EQ11
o TS584 (697.0) o EQ11
o TS585 (761.6) o EQ11
o TS586 (688.5) o EQ12
o TS587 (698.0) o EQ12
o TS588 (697.7) o EQ14
o TS589 (851.0) o EQ26
o TS590 (477.9) o EQ34
o TS591 (662.1) o EQ34
o TS592 (686.7) o EQ34
o TS593 (1009.6) o EQ34
o TS594 (1020.7) o EQ34
o TS595 (1025.7) o EQ34
o TS596 (688.4) o EQ41
o TS597 (720.4) o EQ41
o TS598 (664.7) o EQ47
o TS599 (963.6) o EQ48
o TS600 (875.8) o EQ60
o TS601 (944.0) o EQ60
o TS602 (578.4) o EQ74
o TS603 (648.8) o EQ74
o TS604 (670.5) o EQ74
o TS605 (671.1) o EQ74
o TS606 (865.0) o EQ74
o TS607 (612.3) o EQ81
o TS608 (716.9) o EQ95
o TS609 (876.9) o EQ122
o TS610 (943.8) o EQ122
o TS611 (812.9) o EQ123
o TS612 (745.2) o EQ124
o TS613 (801.1) o EQ124
o TS614 (765.0) o EQ126
o TS615 (719.3) o EQ139
o TS616 (687.5) o EQ149
o TS617 (855.0) o EQ158
o TS618 (500.4) o EQ175
o TS619 (677.0) o EQ183
o TS620 (502.9) o EQ188
o TS621 (966.5) o EQ188
o TS622 (529.2) o EQ189
o TS623 (529.5) o EQ189
o TS624 (713.2) o EQ194
o TS625 (862.7) o EQ197
o TS626 (959.8) o EQ197
o TS627 (570.3) o EQ202
o TS628 (827.5) o EQ203
o TS629 (720.2) o EQ229
o TS630 (570.1) o EQ250
o TS631 (675.6) o EQ250
o TS632 (717.3) o EQ272
o TS633 (611.2) o EQ331
o TS634 (613.6) o EQ357
o TS635 (696.6) o EQ375
o TS636 (893.1) o EQ382
o TS637 (861.7) o EQ441
o TS638 (613.8) o EQ474
o TS639 (947.7) o EQ474
o TS640 (604.0) o EQ491
o TS641 (617.1) o EQ491
o TS642 (641.9) o EQ495
o TS643 (650.4) o EQ495
o TS644 (637.3) o EQ518
o TS645 (786.0) o EQ552
o TS646 (876.3) o EQ552
o TS647 (704.9) o EQ622
o TS648 (1005.0) o EQ622
o TS649 (1015.9) o EQ622
o TS650 (642.1) o EQ627
o TS651 (1000.5) o EQ639
o TS652 (645.9) o EQ652
o TS653 (647.3) o EQ655
o TS654 (657.4) o EQ655
o TS655 (1022.7) o EQ666
o TS656 (671.2) o EQ717
o TS657 (685.8) o EQ717
o TS658 (1041.1) o EQ721
o TS659 (854.8) o EQ776
o TS660 (814.5) o EQ844
o TS661 (801.1) o EQ1000
o TS662 (802.1) o EQ1002
o TS663 (1006.2) o EQ1151
o TS664 (955.4) o EQ1155
o TS665 (1017.6) o EQ1180
o TS666 (1194.2) o EQ1214
o TS667 (877.7) o EQ1215
o TS668 (878.9) o EQ1230
o TS669 (878.0) o EQ1243
o TS670 (850.1) o EQ1260
o TS671 (856.1) o EQ1260
o TS672 (862.2) o EQ1268
o TS673 (852.0) o EQ1270
o TS674 (878.3) o EQ1271
o TS675 (882.2) o EQ1277
o TS676 (882.5) o EQ1293
o TS677 (915.5) o EQ1304
o TS678 (923.0) o EQ1378
o TS679 (912.0) o EQ1381
o TS680 (1155.5) o EQ1514
o TS681 (937.5) o EQ1528
o TS682 (941.8) o EQ1528
o TS683 (1009.6) o EQ1528
o TS684 (946.2) o EQ1534
o TS685 (938.8) o EQ1536
o TS686 (940.7) o EQ1539
o TS687 (946.0) o EQ1539
o TS688 (1001.6) o EQ1581
o TS689 (1009.4) o EQ1581
o TS690 (776.3) o DDC47
o TS691 (793.9) o DDC48
o TS692 (839.8) o DDC49
o TS693 (853.9) o DDC50
o TS694 (861.1) o DDC51
o TS695 (862.7) o DDC52
o TS696 (887.7) o DDC53
o UDC34 o
o UDC35 o
o UDC36 o
o UDC37 o
o UDC38 o
o UDC39 o
o UDC40 o
[ EQ12 ] C1 ENERGY= 301.4 kJ/mol ( -232.1338579 Hartree)
Energy+ZPE= 286.8 kJ/mol ZPE= 0.0951645
CONNECTIONS:
o TS19 (699.9) o EQ1
o TS310 (321.3) o EQ6
o TS311 (653.2) o EQ6
o TS312 (657.4) o EQ6
o TS313 (657.4) o EQ6
o TS505 (954.5) o EQ10
o TS586 (688.5) o EQ11
o TS587 (698.0) o EQ11
o TS697 (720.3) o EQ12
o TS698 (775.7) o EQ12
o TS699 (804.8) o EQ12
o TS700 (704.0) o EQ26
o TS701 (963.3) o EQ28
o TS702 (444.6) o EQ31
o TS703 (509.0) o EQ34
o TS704 (673.7) o EQ34
o TS705 (699.8) o EQ41
o TS706 (663.8) o EQ47
o TS707 (737.3) o EQ47
o TS708 (666.8) o EQ48
o TS709 (680.4) o EQ48
o TS710 (813.3) o EQ48
o TS711 (1158.0) o EQ48
o TS712 (503.2) o EQ50
o TS713 (531.2) o EQ50
o TS714 (574.2) o EQ54
o TS715 (702.5) o EQ54
o TS716 (650.4) o EQ60
o TS717 (872.6) o EQ70
o TS718 (734.1) o EQ71
o TS719 (765.0) o EQ75
o TS720 (757.7) o EQ80
o TS721 (590.6) o EQ81
o TS722 (650.0) o EQ81
o TS723 (667.5) o EQ81
o TS724 (680.5) o EQ81
o TS725 (470.0) o EQ91
o TS726 (485.3) o EQ96
o TS727 (830.6) o EQ96
o TS728 (740.0) o EQ112
o TS729 (737.8) o EQ121
o TS730 (815.3) o EQ121
o TS731 (533.3) o EQ122
o TS732 (661.2) o EQ141
o TS733 (577.6) o EQ149
o TS734 (502.3) o EQ179
o TS735 (575.6) o EQ197
o TS736 (628.7) o EQ197
o TS737 (802.2) o EQ197
o TS738 (955.1) o EQ197
o TS739 (808.9) o EQ204
o TS740 (592.8) o EQ276
o TS741 (885.8) o EQ284
o TS742 (907.2) o EQ285
o TS743 (826.5) o EQ355
o TS744 (613.0) o EQ356
o TS745 (863.2) o EQ367
o TS746 (612.9) o EQ384
o TS747 (614.8) o EQ386
o TS748 (814.5) o EQ401
o TS749 (816.5) o EQ408
o TS750 (821.5) o EQ477
o TS751 (866.8) o EQ482
o TS752 (603.3) o EQ491
o TS753 (630.8) o EQ491
o TS754 (639.3) o EQ494
o TS755 (937.9) o EQ499
o TS756 (909.1) o EQ516
o TS757 (658.8) o EQ518
o TS758 (864.4) o EQ520
o TS759 (859.5) o EQ524
o TS760 (810.7) o EQ531
o TS761 (625.6) o EQ553
o TS762 (713.0) o EQ553
o TS763 (715.7) o EQ553
o TS764 (687.7) o EQ598
o TS765 (737.3) o EQ598
o TS766 (700.1) o EQ601
o TS767 (736.9) o EQ601
o TS768 (756.1) o EQ602
o TS769 (790.6) o EQ607
o TS770 (720.5) o EQ622
o TS771 (647.0) o EQ631
o TS772 (653.8) o EQ631
o TS773 (714.2) o EQ639
o TS774 (658.6) o EQ674
o TS775 (959.2) o EQ696
o TS776 (864.2) o EQ701
o TS777 (701.0) o EQ712
o TS778 (784.5) o EQ719
o TS779 (780.8) o EQ720
o TS780 (679.3) o EQ724
o TS781 (1126.4) o EQ728
o TS782 (707.6) o EQ729
o TS783 (775.1) o EQ750
o TS784 (779.4) o EQ750
o TS785 (875.3) o EQ751
o TS786 (869.7) o EQ768
o TS787 (871.2) o EQ778
o TS788 (805.3) o EQ833
o TS789 (900.6) o EQ972
o TS790 (890.7) o EQ1161
o TS791 (954.2) o EQ1179
o TS792 (850.1) o EQ1183
o TS793 (864.3) o EQ1351
o TS794 (945.0) o EQ1362
o TS795 (902.4) o EQ1424
o TS796 (906.6) o EQ1426
o TS797 (891.8) o EQ1449
o TS798 (891.8) o EQ1449
o TS799 (909.0) o EQ1459
o TS800 (1014.6) o EQ1516
o TS801 (937.5) o EQ1528
o TS802 (937.5) o EQ1528
o TS803 (948.0) o EQ1539
o TS804 (964.1) o EQ1546
o TS805 (1001.0) o EQ1580
o TS806 (1034.1) o EQ1617
o TS807 (737.9) o DDC54
o TS808 (744.5) o DDC55
o TS809 (761.4) o DDC56
o TS810 (826.3) o DDC57
o TS811 (886.2) o DDC58
o UDC41 o
o UDC42 o
o UDC43 o
[ EQ13 ] Cs ENERGY= 304.5 kJ/mol ( -232.1326696 Hartree)
Energy+ZPE= 288.9 kJ/mol ZPE= 0.0948199
CONNECTIONS:
o TS165 (685.3) o EQ4
o TS441 (331.5) o EQ9
o TS442 (610.9) o EQ9
o TS443 (656.3) o EQ9
o TS444 (658.7) o EQ9
o TS445 (662.5) o EQ9
o TS506 (644.4) o EQ10
o TS812 (508.7) o EQ13
o TS813 (607.9) o EQ13
o TS814 (664.5) o EQ13
o TS815 (772.0) o EQ13
o TS816 (860.0) o EQ13
o TS817 (928.6) o EQ13
o TS818 (942.4) o EQ13
o TS819 (729.5) o EQ14
o TS820 (463.1) o EQ21
o TS821 (636.4) o EQ42
o TS822 (666.4) o EQ42
o TS823 (899.2) o EQ42
o TS824 (692.1) o EQ43
o TS825 (792.1) o EQ43
o TS826 (726.9) o EQ45
o TS827 (633.0) o EQ48
o TS828 (977.1) o EQ48
o TS829 (515.8) o EQ64
o TS830 (716.6) o EQ65
o TS831 (507.7) o EQ66
o TS832 (653.6) o EQ66
o TS833 (618.9) o EQ67
o TS834 (584.7) o EQ76
o TS835 (597.6) o EQ76
o TS836 (641.2) o EQ76
o TS837 (652.3) o EQ76
o TS838 (680.4) o EQ76
o TS839 (928.3) o EQ76
o TS840 (939.0) o EQ76
o TS841 (829.4) o EQ85
o TS842 (867.3) o EQ88
o TS843 (713.2) o EQ140
o TS844 (933.8) o EQ152
o TS845 (584.7) o EQ202
o TS846 (942.3) o EQ224
o TS847 (625.4) o EQ251
o TS848 (692.9) o EQ260
o TS849 (593.2) o EQ284
o TS850 (919.3) o EQ304
o TS851 (924.3) o EQ304
o TS852 (773.5) o EQ305
o TS853 (922.1) o EQ310
o TS854 (953.6) o EQ310
o TS855 (589.4) o EQ312
o TS856 (654.3) o EQ328
o TS857 (562.7) o EQ338
o TS858 (563.5) o EQ338
o TS859 (566.7) o EQ338
o TS860 (813.6) o EQ367
o TS861 (945.7) o EQ367
o TS862 (564.9) o EQ375
o TS863 (766.6) o EQ376
o TS864 (799.0) o EQ376
o TS865 (814.6) o EQ376
o TS866 (805.2) o EQ380
o TS867 (735.7) o EQ390
o TS868 (885.3) o EQ390
o TS869 (672.6) o EQ391
o TS870 (629.2) o EQ464
o TS871 (592.5) o EQ465
o TS872 (603.5) o EQ465
o TS873 (873.2) o EQ580
o TS874 (676.0) o EQ600
o TS875 (676.2) o EQ600
o TS876 (969.6) o EQ653
o TS877 (653.6) o EQ677
o TS878 (653.6) o EQ678
o TS879 (653.6) o EQ678
o TS880 (923.5) o EQ687
o TS881 (659.4) o EQ692
o TS882 (921.5) o EQ692
o TS883 (977.4) o EQ696
o TS884 (801.7) o EQ930
o TS885 (854.8) o EQ1214
o TS886 (858.8) o EQ1319
o TS887 (931.5) o EQ1371
o TS888 (932.6) o EQ1386
o TS889 (939.2) o EQ1404
o TS890 (940.5) o EQ1415
o TS891 (915.4) o EQ1494
o TS892 (927.8) o EQ1499
o TS893 (929.9) o EQ1503
o TS894 (921.7) o EQ1506
o TS895 (954.4) o EQ1507
o TS896 (957.8) o EQ1507
o TS897 (964.9) o EQ1514
o TS898 (978.6) o EQ1516
o TS899 (968.9) o EQ1520
o TS900 (930.7) o EQ1522
o TS901 (933.4) o EQ1522
o TS902 (977.5) o EQ1524
o TS903 (968.4) o EQ1526
o TS904 (974.4) o EQ1531
o TS905 (626.3) o DDC59
o TS906 (710.4) o DDC60
o TS907 (779.4) o DDC61
o TS908 (805.1) o DDC62
o TS909 (811.6) o DDC63
o TS910 (864.0) o DDC64
o TS911 (964.6) o DDC65
o TS912 (1228.2) o DDC66
o UDC44 o
o UDC45 o
o UDC46 o
o UDC47 o
[ EQ14 ] C1 ENERGY= 310.9 kJ/mol ( -232.1302251 Hartree)
Energy+ZPE= 294.4 kJ/mol ZPE= 0.0944742
CONNECTIONS:
o TS226 (693.8) o EQ5
o TS314 (691.1) o EQ6
o TS507 (326.6) o EQ10
o TS588 (697.7) o EQ11
o TS819 (729.5) o EQ13
o TS913 (312.9) o EQ14
o TS914 (700.9) o EQ14
o TS915 (706.7) o EQ14
o TS916 (730.0) o EQ14
o TS917 (846.0) o EQ14
o TS918 (481.0) o EQ23
o TS919 (656.8) o EQ23
o TS920 (670.2) o EQ33
o TS921 (683.2) o EQ35
o TS922 (705.9) o EQ35
o TS923 (725.2) o EQ47
o TS924 (773.4) o EQ47
o TS925 (615.9) o EQ62
o TS926 (672.9) o EQ62
o TS927 (934.1) o EQ69
o TS928 (691.8) o EQ74
o TS929 (791.1) o EQ119
o TS930 (866.4) o EQ130
o TS931 (747.9) o EQ142
o TS932 (527.5) o EQ181
o TS933 (573.3) o EQ182
o TS934 (511.1) o EQ195
o TS935 (544.9) o EQ213
o TS936 (513.1) o EQ217
o TS937 (545.1) o EQ218
o TS938 (700.0) o EQ300
o TS939 (680.9) o EQ305
o TS940 (621.5) o EQ354
o TS941 (946.8) o EQ375
o TS942 (584.4) o EQ393
o TS943 (585.5) o EQ393
o TS944 (944.8) o EQ410
o TS945 (608.9) o EQ415
o TS946 (626.6) o EQ428
o TS947 (632.5) o EQ458
o TS948 (626.6) o EQ506
o TS949 (810.7) o EQ591
o TS950 (1007.7) o EQ591
o TS951 (780.3) o EQ611
o TS952 (648.2) o EQ648
o TS953 (764.1) o EQ661
o TS954 (650.2) o EQ666
o TS955 (652.3) o EQ670
o TS956 (665.8) o EQ670
o TS957 (665.8) o EQ670
o TS958 (687.4) o EQ718
o TS959 (905.8) o EQ766
o TS960 (845.2) o EQ1220
o TS961 (845.5) o EQ1221
o TS962 (845.5) o EQ1222
o TS963 (932.8) o EQ1367
o TS964 (1022.6) o EQ1594
o TS965 (749.5) o DDC67
o TS966 (769.6) o DDC68
o TS967 (793.2) o DDC69
o TS968 (794.1) o DDC70
o TS969 (805.8) o DDC71
o TS970 (815.7) o DDC72
o TS971 (824.4) o DDC73
o TS972 (830.9) o DDC74
o TS973 (835.9) o DDC75
o TS974 (838.1) o DDC76
o TS975 (872.3) o DDC77
o TS976 (885.3) o DDC78
o TS977 (904.8) o DDC79
o TS978 (1057.2) o DDC80
o UDC48 o
o UDC49 o
o UDC50 o
o UDC51 o
[ EQ15 ] C2h ENERGY= 318.9 kJ/mol ( -232.1272006 Hartree)
Energy+ZPE= 301.1 kJ/mol ZPE= 0.0939673
CONNECTIONS:
o TS446 (611.0) o EQ9
o TS979 (720.0) o EQ16
o TS980 (347.0) o EQ25
o TS981 (680.7) o EQ45
o TS982 (599.3) o EQ257
o TS983 (610.6) o EQ312
o TS984 (610.5) o EQ321
o TS985 (722.7) o EQ336
o TS986 (630.8) o EQ580
o TS987 (643.6) o EQ580
o TS988 (720.5) o DDC81
o TS989 (829.2) o DDC82
[ EQ16 ] C1 ENERGY= 320.1 kJ/mol ( -232.1267234 Hartree)
Energy+ZPE= 302.9 kJ/mol ZPE= 0.0941886
CONNECTIONS:
o TS423 (721.9) o EQ7
o TS425 (721.9) o EQ8
o TS979 (720.0) o EQ15
o TS990 (750.0) o EQ29
o TS991 (657.7) o EQ257
o TS992 (654.9) o EQ283
o TS993 (706.4) o EQ283
o TS994 (726.6) o EQ322
o TS995 (604.8) o EQ332
o TS996 (606.3) o EQ392
o TS997 (813.5) o EQ396
o TS998 (603.6) o EQ492
o TS999 (628.8) o EQ532
o TS1000 (802.6) o EQ877
o TS1001 (724.8) o DDC83
o TS1002 (756.6) o DDC84
o UDC52 o
o UDC53 o
[ EQ17 ] C1 ENERGY= 320.1 kJ/mol ( -232.1267229 Hartree)
Energy+ZPE= 302.8 kJ/mol ZPE= 0.0941526
CONNECTIONS:
o TS426 (721.9) o EQ8
o TS447 (620.0) o EQ9
o TS1003 (320.1) o EQ17
o TS1004 (729.7) o EQ25
o TS1005 (668.6) o EQ35
o TS1006 (737.5) o EQ38
o TS1007 (757.7) o EQ38
o TS1008 (782.9) o EQ130
o TS1009 (779.6) o EQ138
o TS1010 (888.9) o EQ144
o TS1011 (578.7) o EQ168
o TS1012 (587.9) o EQ196
o TS1013 (658.2) o EQ196
o TS1014 (655.5) o EQ256
o TS1015 (582.0) o EQ258
o TS1016 (548.2) o EQ278
o TS1017 (589.1) o EQ292
o TS1018 (726.6) o EQ326
o TS1019 (769.4) o EQ337
o TS1020 (606.4) o EQ391
o TS1021 (757.8) o EQ411
o TS1022 (777.5) o EQ411
o TS1023 (628.8) o EQ537
o TS1024 (643.6) o EQ537
o TS1025 (904.7) o EQ544
o TS1026 (897.6) o EQ1198
o TS1027 (724.8) o DDC85
o TS13458 (581.3) o xx
o UDC54 o
o UDC55 o
[ EQ18 ] C1 ENERGY= 320.1 kJ/mol ( -232.1267198 Hartree)
Energy+ZPE= 303.0 kJ/mol ZPE= 0.0942123
CONNECTIONS:
o TS1028 (747.3) o EQ38
o TS1029 (606.4) o EQ391
o UDC56 o
o UDC57 o
[ EQ19 ] C1 ENERGY= 320.1 kJ/mol ( -232.1267171 Hartree)
Energy+ZPE= 302.8 kJ/mol ZPE= 0.0941446
CONNECTIONS:
o TS1030 (957.0) o EQ288
o TS1031 (902.5) o EQ413
o TS1032 (628.8) o EQ532
o TS1033 (816.7) o EQ540
o TS1034 (738.9) o DDC86
o TS1035 (739.2) o DDC87
o UDC58 o
o UDC59 o
o UDC60 o
[ EQ20 ] C1 ENERGY= 320.1 kJ/mol ( -232.1267158 Hartree)
Energy+ZPE= 303.0 kJ/mol ZPE= 0.0942258
CONNECTIONS:
o TS1036 (320.1) o EQ20
o TS1037 (578.7) o EQ168
o TS1038 (644.2) o EQ394
o TS1039 (628.8) o EQ534
o TS1040 (643.6) o EQ534
o TS1041 (724.8) o DDC88
o UDC61 o
o UDC62 o
o UDC63 o
[ EQ21 ] Cs ENERGY= 321.7 kJ/mol ( -232.1261124 Hartree)
Energy+ZPE= 309.8 kJ/mol ZPE= 0.0962199
CONNECTIONS:
o TS820 (463.1) o EQ13
o TS1042 (663.1) o EQ21
o TS1043 (743.1) o EQ21
o TS1044 (1018.3) o EQ21
o TS1045 (681.8) o EQ23
o TS1046 (716.9) o EQ34
o TS1047 (675.8) o EQ42
o TS1048 (711.7) o EQ45
o TS1049 (715.7) o EQ45
o TS1050 (719.9) o EQ51
o TS1051 (766.8) o EQ62
o TS1052 (681.3) o EQ65
o TS1053 (765.3) o EQ70
o TS1054 (714.7) o EQ76
o TS1055 (685.4) o EQ89
o TS1056 (551.2) o EQ93
o TS1057 (662.3) o EQ98
o TS1058 (764.0) o EQ182
o TS1059 (639.8) o EQ271
o TS1060 (1025.9) o EQ277
o TS1061 (619.2) o EQ303
o TS1062 (620.2) o EQ309
o TS1063 (682.5) o EQ328
o TS1064 (745.5) o EQ328
o TS1065 (653.8) o EQ349
o TS1066 (642.2) o EQ425
o TS1067 (943.8) o EQ427
o TS1068 (643.8) o EQ526
o TS1069 (739.0) o EQ555
o TS1070 (629.1) o EQ557
o TS1071 (631.1) o EQ557
o TS1072 (728.1) o EQ572
o TS1073 (712.5) o EQ592
o TS1074 (667.8) o EQ600
o TS1075 (675.5) o EQ600
o TS1076 (738.4) o EQ616
o TS1077 (667.5) o EQ653
o TS1078 (699.0) o EQ653
o TS1079 (709.8) o EQ653
o TS1080 (806.0) o EQ653
o TS1081 (724.9) o EQ787
o TS1082 (909.1) o EQ791
o TS1083 (909.0) o EQ792
o TS1084 (933.3) o EQ792
o TS1085 (784.1) o EQ814
o TS1086 (887.9) o EQ858
o TS1087 (903.8) o EQ1175
o TS1088 (936.4) o EQ1488
o TS1089 (940.7) o EQ1488
o TS1090 (937.5) o EQ1497
o TS1091 (655.0) o DDC89
o TS1092 (658.0) o DDC90
o TS1093 (680.3) o DDC91
o TS1094 (690.7) o DDC92
o TS1095 (696.5) o DDC93
o TS1096 (720.3) o DDC94
o TS1097 (732.5) o DDC95
o TS1098 (742.3) o DDC96
o TS1099 (776.6) o DDC97
o TS1100 (839.2) o DDC98
o TS1101 (862.2) o DDC99
o TS1102 (972.3) o DDC100
o UDC64 o
o UDC65 o
o UDC66 o
o UDC67 o
o UDC68 o
[ EQ22 ] Cs ENERGY= 322.2 kJ/mol ( -232.1259137 Hartree)
Energy+ZPE= 305.5 kJ/mol ZPE= 0.0943959
CONNECTIONS:
o TS448 (626.3) o EQ9
o TS1103 (328.1) o EQ22
o TS1104 (557.0) o EQ22
o TS1105 (557.7) o EQ22
o TS1106 (602.9) o EQ22
o TS1107 (805.1) o EQ22
o TS1108 (746.2) o EQ29
o TS1109 (716.5) o EQ30
o TS1110 (700.4) o EQ42
o TS1111 (943.8) o EQ59
o TS1112 (685.3) o EQ67
o TS1113 (728.2) o EQ67
o TS1114 (846.9) o EQ67
o TS1115 (921.1) o EQ67
o TS1116 (933.3) o EQ67
o TS1117 (681.6) o EQ76
o TS1118 (653.0) o EQ78
o TS1119 (875.6) o EQ99
o TS1120 (663.3) o EQ272
o TS1121 (599.3) o EQ288
o TS1122 (602.6) o EQ288
o TS1123 (613.8) o EQ289
o TS1124 (612.5) o EQ394
o TS1125 (619.4) o EQ396
o TS1126 (630.9) o EQ396
o TS1127 (627.6) o EQ413
o TS1128 (637.1) o EQ413
o TS1129 (635.2) o EQ430
o TS1130 (635.6) o EQ430
o TS1131 (629.0) o EQ448
o TS1132 (629.2) o EQ450
o TS1133 (590.0) o EQ459
o TS1134 (590.2) o EQ462
o TS1135 (1012.6) o EQ625
o TS1136 (880.1) o EQ642
o TS1137 (762.6) o EQ650
o TS1138 (774.5) o EQ650
o TS1139 (791.0) o EQ650
o TS1140 (758.9) o EQ758
o TS1141 (781.3) o EQ758
o TS1142 (897.8) o EQ838
o TS1143 (786.1) o EQ878
o TS1144 (814.0) o EQ1016
o TS1145 (831.5) o EQ1023
o TS1146 (846.3) o EQ1224
o TS1147 (846.4) o EQ1224
o TS1148 (914.8) o EQ1484
o TS1149 (724.2) o DDC101
o TS1150 (751.3) o DDC102
o TS1151 (820.9) o DDC103
o TS1152 (839.7) o DDC104
o TS1153 (866.9) o DDC105
o TS13459 (733.3) o xx
o UDC69 o
o UDC70 o
[ EQ23 ] Cs ENERGY= 327.6 kJ/mol ( -232.1238676 Hartree)
Energy+ZPE= 315.7 kJ/mol ZPE= 0.0962074
CONNECTIONS:
o TS918 (481.0) o EQ14
o TS919 (656.8) o EQ14
o TS1045 (681.8) o EQ21
o TS1154 (784.2) o EQ23
o TS1155 (770.8) o EQ34
o TS1156 (829.3) o EQ34
o TS1157 (750.5) o EQ43
o TS1158 (701.9) o EQ62
o TS1159 (692.4) o EQ74
o TS1160 (698.1) o EQ76
o TS1161 (697.5) o EQ109
o TS1162 (881.1) o EQ118
o TS1163 (1072.9) o EQ118
o TS1164 (779.4) o EQ121
o TS1165 (738.3) o EQ202
o TS1166 (746.9) o EQ202
o TS1167 (761.5) o EQ215
o TS1168 (528.7) o EQ241
o TS1169 (531.3) o EQ259
o TS1170 (556.3) o EQ266
o TS1171 (594.2) o EQ298
o TS1172 (910.6) o EQ298
o TS1173 (910.6) o EQ299
o TS1174 (905.3) o EQ305
o TS1175 (909.9) o EQ305
o TS1176 (903.0) o EQ314
o TS1177 (662.7) o EQ381
o TS1178 (609.0) o EQ390
o TS1179 (658.5) o EQ464
o TS1180 (667.2) o EQ573
o TS1181 (682.4) o EQ590
o TS1182 (638.6) o EQ591
o TS1183 (685.9) o EQ613
o TS1184 (657.2) o EQ646
o TS1185 (667.5) o EQ646
o TS1186 (691.2) o EQ657
o TS1187 (989.1) o EQ704
o TS1188 (705.1) o EQ774
o TS1189 (720.7) o EQ774
o TS1190 (817.7) o EQ1041
o TS1191 (824.2) o EQ1101
o TS1192 (896.3) o EQ1437
o TS1193 (903.7) o EQ1445
o TS1194 (904.5) o EQ1450
o TS1195 (906.9) o EQ1452
o TS1196 (896.5) o EQ1454
o TS1197 (895.8) o EQ1456
o TS1198 (899.9) o EQ1457
o TS1199 (908.4) o EQ1458
o TS1200 (898.7) o EQ1461
o TS1201 (899.1) o EQ1462
o TS1202 (672.5) o DDC106
o TS1203 (729.8) o DDC107
o TS1204 (740.9) o DDC108
o TS1205 (753.5) o DDC109
o TS1206 (764.8) o DDC110
o TS1207 (837.7) o DDC111
o TS1208 (851.6) o DDC112
o TS1209 (930.3) o DDC113
o UDC71 o
o UDC72 o
o UDC73 o
o UDC74 o
o UDC75 o
[ EQ24 ] Cs ENERGY= 328.1 kJ/mol ( -232.1236901 Hartree)
Energy+ZPE= 315.1 kJ/mol ZPE= 0.0957982
CONNECTIONS:
o TS1210 (341.2) o EQ24
o TS1211 (868.9) o EQ24
o TS1212 (976.2) o EQ24
o TS1213 (732.2) o EQ29
o TS1214 (750.5) o EQ41
o TS1215 (954.7) o EQ41
o TS1216 (747.2) o EQ103
o TS1217 (729.1) o EQ137
o TS1218 (736.2) o EQ137
o TS1219 (755.1) o EQ174
o TS1220 (645.0) o EQ193
o TS1221 (635.5) o EQ202
o TS1222 (758.8) o EQ214
o TS1223 (692.6) o EQ225
o TS1224 (1007.9) o EQ271
o TS1225 (718.5) o EQ299
o TS1226 (549.4) o EQ301
o TS1227 (573.2) o EQ301
o TS1228 (573.3) o EQ301
o TS1229 (735.2) o EQ314
o TS1230 (566.6) o EQ371
o TS1231 (600.0) o EQ371
o TS1232 (567.0) o EQ381
o TS1233 (774.9) o EQ510
o TS1234 (776.8) o EQ512
o TS1235 (776.9) o EQ512
o TS1236 (779.5) o EQ573
o TS1237 (743.1) o EQ574
o TS1238 (792.6) o EQ576
o TS1239 (723.2) o EQ577
o TS1240 (926.7) o EQ810
o TS1241 (977.6) o EQ1049
o TS1242 (689.2) o DDC114
o TS1243 (718.1) o DDC115
o TS1244 (732.5) o DDC116
o TS1245 (783.5) o DDC117
o TS1246 (790.0) o DDC118
o TS1247 (802.5) o DDC119
o TS1248 (809.9) o DDC120
o TS1249 (825.6) o DDC121
o TS1250 (833.0) o DDC122
o UDC76 o
o UDC77 o
o UDC78 o
o UDC79 o
o UDC80 o
[ EQ25 ] C2v ENERGY= 329.9 kJ/mol ( -232.1229804 Hartree)
Energy+ZPE= 311.7 kJ/mol ZPE= 0.0937933
CONNECTIONS:
o TS20 (615.7) o EQ1
o TS82 (454.3) o EQ2
o TS315 (523.3) o EQ6
o TS980 (347.0) o EQ15
o TS1004 (729.7) o EQ17
o TS1251 (670.5) o EQ40
o TS1252 (592.3) o EQ53
o TS1253 (613.4) o EQ53
o TS1254 (707.3) o EQ54
o TS1255 (619.6) o EQ61
o TS1256 (782.7) o EQ61
o TS1257 (619.2) o EQ63
o TS1258 (499.8) o EQ68
o TS1259 (755.6) o EQ118
o TS1260 (670.2) o EQ122
o TS1261 (766.4) o EQ205
o TS1262 (602.1) o EQ256
o TS1263 (818.8) o EQ273
o TS1264 (845.4) o EQ295
o TS1265 (664.5) o EQ308
o TS1266 (726.8) o EQ343
o TS1267 (613.9) o EQ355
o TS1268 (644.9) o EQ382
o TS1269 (865.2) o EQ382
o TS1270 (700.3) o EQ420
o TS1271 (771.2) o EQ420
o TS1272 (843.1) o EQ484
o TS1273 (633.8) o EQ531
o TS1274 (745.2) o EQ587
o TS1275 (747.4) o EQ587
o TS1276 (1038.9) o EQ1605
o TS1277 (1043.2) o EQ1615
o TS1278 (704.1) o DDC123
o TS1279 (730.8) o DDC124
[ EQ26 ] C1 ENERGY= 329.9 kJ/mol ( -232.1229776 Hartree)
Energy+ZPE= 322.1 kJ/mol ZPE= 0.0977785
CONNECTIONS:
o TS21 (331.0) o EQ1
o TS22 (852.5) o EQ1
o TS589 (851.0) o EQ11
o TS700 (704.0) o EQ12
o TS1280 (488.2) o EQ26
o TS1281 (610.8) o EQ28
o TS1282 (641.4) o EQ28
o TS1283 (450.2) o EQ50
o TS1284 (469.0) o EQ50
o TS1285 (850.6) o EQ50
o TS1286 (647.3) o EQ51
o TS1287 (788.9) o EQ54
o TS1288 (878.8) o EQ54
o TS1289 (690.9) o EQ63
o TS1290 (661.9) o EQ65
o TS1291 (547.1) o EQ69
o TS1292 (852.5) o EQ95
o TS1293 (733.1) o EQ113
o TS1294 (864.0) o EQ121
o TS1295 (557.4) o EQ122
o TS1296 (777.9) o EQ122
o TS1297 (910.2) o EQ122
o TS1298 (761.0) o EQ126
o TS1299 (612.9) o EQ165
o TS1300 (573.7) o EQ166
o TS1301 (959.6) o EQ166
o TS1302 (631.1) o EQ194
o TS1303 (656.8) o EQ204
o TS1304 (660.0) o EQ204
o TS1305 (802.1) o EQ204
o TS1306 (956.7) o EQ204
o TS1307 (816.7) o EQ212
o TS1308 (866.3) o EQ212
o TS1309 (675.0) o EQ220
o TS1310 (675.1) o EQ221
o TS1311 (728.8) o EQ284
o TS1312 (919.0) o EQ329
o TS1313 (687.0) o EQ382
o TS1314 (675.3) o EQ398
o TS1315 (680.8) o EQ398
o TS1316 (669.0) o EQ404
o TS1317 (734.9) o EQ404
o TS1318 (603.2) o EQ478
o TS1319 (628.8) o EQ550
o TS1320 (707.1) o EQ553
o TS1321 (681.8) o EQ669
o TS1322 (682.7) o EQ669
o TS1323 (681.6) o EQ682
o TS1324 (689.7) o EQ682
o TS1325 (972.0) o EQ738
o TS1326 (742.1) o EQ784
o TS1327 (757.5) o EQ796
o TS1328 (798.3) o EQ796
o TS1329 (820.7) o EQ799
o TS1330 (1033.0) o EQ839
o TS1331 (837.5) o EQ861
o TS1332 (846.3) o EQ861
o TS1333 (835.4) o EQ1017
o TS1334 (954.3) o EQ1060
o TS1335 (829.8) o EQ1064
o TS1336 (891.9) o EQ1064
o TS1337 (823.9) o EQ1083
o TS1338 (824.8) o EQ1115
o TS1339 (864.4) o EQ1141
o TS1340 (866.0) o EQ1141
o TS1341 (885.7) o EQ1141
o TS1342 (888.6) o EQ1141
o TS1343 (848.6) o EQ1203
o TS1344 (856.8) o EQ1320
o TS1345 (879.6) o EQ1361
o TS1346 (1003.4) o EQ1543
o TS1347 (1028.3) o EQ1604
o TS1348 (1046.0) o EQ1619
o TS1349 (792.8) o DDC125
o TS1350 (805.0) o DDC126
o TS1351 (879.2) o DDC127
o TS1352 (886.3) o DDC128
o TS1353 (961.7) o DDC129
o TS1354 (982.4) o DDC130
o TS13460 (816.2) o xx
o UDC81 o
o UDC82 o
o UDC83 o
o UDC84 o
o UDC85 o
o UDC86 o
[ EQ27 ] C2v ENERGY= 329.9 kJ/mol ( -232.1229744 Hartree)
Energy+ZPE= 311.6 kJ/mol ZPE= 0.0937843
CONNECTIONS:
o TS1355 (731.7) o EQ27
o TS1356 (758.3) o EQ36
o TS1357 (577.1) o EQ80
o TS1358 (850.0) o EQ295
o TS1359 (644.9) o EQ382
o TS1360 (660.4) o EQ531
o TS1361 (937.5) o DDC131
[ EQ28 ] C2v ENERGY= 339.5 kJ/mol ( -232.1193329 Hartree)
Energy+ZPE= 332.1 kJ/mol ZPE= 0.0979307
CONNECTIONS:
o TS0 (459.2) o EQ0
o TS23 (523.5) o EQ1
o TS701 (963.3) o EQ12
o TS1281 (610.8) o EQ26
o TS1282 (641.4) o EQ26
o TS1362 (507.0) o EQ28
o TS1363 (784.9) o EQ28
o TS1364 (803.2) o EQ28
o TS1365 (713.1) o EQ32
o TS1366 (847.1) o EQ32
o TS1367 (767.2) o EQ54
o TS1368 (771.5) o EQ81
o TS1369 (796.2) o EQ81
o TS1370 (616.3) o EQ122
o TS1371 (505.9) o EQ165
o TS1372 (509.0) o EQ165
o TS1373 (509.0) o EQ165
o TS1374 (584.0) o EQ191
o TS1375 (763.0) o EQ191
o TS1376 (701.7) o EQ207
o TS1377 (674.5) o EQ276
o TS1378 (807.8) o EQ282
o TS1379 (1018.6) o EQ282
o TS1380 (617.9) o EQ313
o TS1381 (656.1) o EQ519
o TS1382 (673.6) o EQ716
o TS1383 (704.2) o EQ716
o TS1384 (847.8) o EQ725
o TS1385 (874.5) o EQ725
o TS1386 (923.5) o EQ728
o TS1387 (691.8) o EQ729
o TS1388 (702.3) o EQ757
o TS1389 (713.5) o EQ783
o TS1390 (828.0) o EQ841
o TS1391 (795.2) o EQ881
o TS1392 (954.8) o EQ1538
o TS1393 (966.6) o EQ1546
o TS1394 (953.3) o DDC132
o UDC87 o
o UDC88 o
o UDC89 o
[ EQ29 ] C1 ENERGY= 341.1 kJ/mol ( -232.1187254 Hartree)
Energy+ZPE= 323.5 kJ/mol ZPE= 0.0940518
CONNECTIONS:
o TS316 (640.2) o EQ6
o TS317 (733.2) o EQ6
o TS990 (750.0) o EQ16
o TS1108 (746.2) o EQ22
o TS1213 (732.2) o EQ24
o TS1395 (347.8) o EQ29
o TS1396 (604.8) o EQ29
o TS1397 (610.3) o EQ29
o TS1398 (638.6) o EQ29
o TS1399 (671.9) o EQ29
o TS1400 (744.6) o EQ38
o TS1401 (723.6) o EQ41
o TS1402 (725.5) o EQ41
o TS1403 (806.6) o EQ41
o TS1404 (807.5) o EQ41
o TS1405 (736.0) o EQ55
o TS1406 (785.3) o EQ55
o TS1407 (824.9) o EQ55
o TS1408 (674.4) o EQ99
o TS1409 (858.8) o EQ99
o TS1410 (608.0) o EQ193
o TS1411 (608.3) o EQ202
o TS1412 (541.6) o EQ270
o TS1413 (543.0) o EQ290
o TS1414 (543.1) o EQ290
o TS1415 (571.0) o EQ295
o TS1416 (571.2) o EQ297
o TS1417 (664.9) o EQ307
o TS1418 (717.2) o EQ307
o TS1419 (725.9) o EQ307
o TS1420 (768.4) o EQ332
o TS1421 (609.7) o EQ337
o TS1422 (612.3) o EQ389
o TS1423 (825.4) o EQ430
o TS1424 (772.0) o EQ431
o TS1425 (777.1) o EQ431
o TS1426 (779.9) o EQ431
o TS1427 (638.4) o EQ433
o TS1428 (654.2) o EQ448
o TS1429 (638.3) o EQ458
o TS1430 (631.6) o EQ471
o TS1431 (1033.0) o EQ480
o TS1432 (895.9) o EQ485
o TS1433 (698.7) o EQ495
o TS1434 (720.6) o EQ506
o TS1435 (626.7) o EQ517
o TS1436 (820.6) o EQ579
o TS1437 (822.3) o EQ579
o TS1438 (908.9) o EQ607
o TS1439 (647.4) o EQ625
o TS1440 (682.2) o EQ625
o TS1441 (658.8) o EQ634
o TS1442 (661.8) o EQ634
o TS1443 (1003.6) o EQ1091
o TS1444 (1011.1) o EQ1122
o TS1445 (1008.7) o EQ1177
o TS1446 (657.4) o DDC133
o TS1447 (662.8) o DDC134
o TS1448 (773.9) o DDC135
o TS1449 (787.6) o DDC136
o TS1450 (805.5) o DDC137
o TS1451 (814.2) o DDC138
o TS1452 (814.3) o DDC139
o TS1453 (814.4) o DDC140
o TS1454 (814.5) o DDC141
o TS1455 (815.4) o DDC142
o UDC90 o
o UDC91 o
o UDC92 o
o UDC93 o
o UDC94 o
o UDC95 o
[ EQ30 ] Cs ENERGY= 342.2 kJ/mol ( -232.1183048 Hartree)
Energy+ZPE= 323.7 kJ/mol ZPE= 0.0937121
CONNECTIONS:
o TS508 (637.2) o EQ10
o TS1109 (716.5) o EQ22
o TS1456 (349.2) o EQ30
o TS1457 (774.4) o EQ33
o TS1458 (766.9) o EQ37
o TS1459 (748.7) o EQ38
o TS1460 (810.0) o EQ47
o TS1461 (702.9) o EQ67
o TS1462 (726.5) o EQ67
o TS1463 (844.8) o EQ67
o TS1464 (760.8) o EQ142
o TS1465 (621.2) o EQ227
o TS1466 (663.2) o EQ254
o TS1467 (699.8) o EQ254
o TS1468 (542.9) o EQ271
o TS1469 (569.8) o EQ293
o TS1470 (545.3) o EQ296
o TS1471 (784.8) o EQ407
o TS1472 (799.0) o EQ407
o TS1473 (623.4) o EQ409
o TS1474 (762.9) o EQ411
o TS1475 (628.0) o EQ415
o TS1476 (773.1) o EQ415
o TS1477 (691.8) o EQ428
o TS1478 (806.9) o EQ468
o TS1479 (889.7) o EQ468
o TS1480 (801.7) o DDC143
o TS1481 (804.7) o DDC144
o TS1482 (809.0) o DDC145
o TS1483 (892.1) o DDC146
[ EQ31 ] C1 ENERGY= 349.6 kJ/mol ( -232.1154945 Hartree)
Energy+ZPE= 340.4 kJ/mol ZPE= 0.0972292
CONNECTIONS:
o TS702 (444.6) o EQ12
o TS1484 (812.0) o EQ31
o TS1485 (703.8) o EQ34
o TS1486 (705.5) o EQ34
o TS1487 (657.4) o EQ48
o TS1488 (932.8) o EQ48
o TS1489 (473.8) o EQ50
o TS1490 (496.6) o EQ52
o TS1491 (561.3) o EQ64
o TS1492 (662.4) o EQ71
o TS1493 (521.8) o EQ96
o TS1494 (817.5) o EQ102
o TS1495 (569.8) o EQ117
o TS1496 (659.3) o EQ118
o TS1497 (671.0) o EQ118
o TS1498 (575.1) o EQ121
o TS1499 (678.6) o EQ121
o TS1500 (742.5) o EQ121
o TS1501 (883.8) o EQ121
o TS1502 (482.2) o EQ122
o TS1503 (574.8) o EQ122
o TS1504 (749.5) o EQ122
o TS1505 (535.8) o EQ125
o TS1506 (853.0) o EQ126
o TS1507 (839.3) o EQ171
o TS1508 (516.5) o EQ191
o TS1509 (679.4) o EQ197
o TS1510 (821.9) o EQ197
o TS1511 (885.0) o EQ197
o TS1512 (734.7) o EQ212
o TS1513 (782.4) o EQ229
o TS1514 (853.5) o EQ246
o TS1515 (865.7) o EQ273
o TS1516 (734.1) o EQ276
o TS1517 (641.3) o EQ295
o TS1518 (855.4) o EQ343
o TS1519 (814.3) o EQ368
o TS1520 (883.3) o EQ368
o TS1521 (743.6) o EQ373
o TS1522 (704.4) o EQ376
o TS1523 (734.6) o EQ376
o TS1524 (777.3) o EQ376
o TS1525 (898.7) o EQ392
o TS1526 (615.0) o EQ482
o TS1527 (648.0) o EQ508
o TS1528 (652.1) o EQ508
o TS1529 (656.1) o EQ519
o TS1530 (662.3) o EQ669
o TS1531 (835.5) o EQ685
o TS1532 (771.3) o EQ687
o TS1533 (789.6) o EQ693
o TS1534 (857.0) o EQ723
o TS1535 (828.7) o EQ976
o TS1536 (810.0) o EQ983
o TS1537 (800.9) o EQ984
o TS1538 (854.3) o EQ992
o TS1539 (821.4) o EQ1050
o TS1540 (839.2) o EQ1126
o TS1541 (834.1) o EQ1131
o TS1542 (1185.9) o EQ1142
o TS1543 (1211.3) o EQ1148
o TS1544 (841.7) o EQ1155
o TS1545 (892.7) o EQ1166
o TS1546 (911.8) o EQ1166
o TS1547 (932.5) o EQ1180
o TS1548 (860.7) o EQ1248
o TS1549 (865.7) o EQ1248
o TS1550 (939.8) o EQ1466
o TS1551 (612.5) o DDC147
o TS1552 (616.5) o DDC148
o UDC96 o
o UDC97 o
o UDC98 o
o UDC99 o
o UDC100 o
[ EQ32 ] C2v ENERGY= 352.8 kJ/mol ( -232.1142792 Hartree)
Energy+ZPE= 345.1 kJ/mol ZPE= 0.0977909
CONNECTIONS:
o TS1365 (713.1) o EQ28
o TS1366 (847.1) o EQ28
o TS1553 (688.4) o EQ32
o TS1554 (690.2) o EQ32
o TS1555 (695.7) o EQ32
o TS1556 (696.4) o EQ32
o TS1557 (860.0) o EQ32
o TS1558 (890.4) o EQ34
o TS1559 (582.4) o EQ52
o TS1560 (826.7) o EQ60
o TS1561 (895.5) o EQ60
o TS1562 (883.8) o EQ70
o TS1563 (888.9) o EQ70
o TS1564 (472.5) o EQ115
o TS1565 (886.9) o EQ165
o TS1566 (949.7) o EQ172
o TS1567 (644.5) o EQ194
o TS1568 (766.2) o EQ204
o TS1569 (750.3) o EQ207
o TS1570 (772.2) o EQ207
o TS1571 (624.1) o EQ325
o TS1572 (793.8) o EQ329
o TS1573 (681.0) o EQ478
o TS1574 (657.9) o EQ550
o TS1575 (671.8) o EQ550
o TS1576 (675.8) o EQ716
o TS1577 (683.9) o EQ725
o TS1578 (729.9) o EQ728
o TS1579 (695.8) o EQ736
o TS1580 (695.8) o EQ736
o TS1581 (744.2) o EQ743
o TS1582 (753.4) o EQ743
o TS1583 (724.9) o EQ765
o TS1584 (749.7) o EQ765
o TS1585 (754.1) o EQ828
o TS1586 (794.3) o EQ980
o TS1587 (982.2) o EQ1401
o TS1588 (685.4) o DDC149
o TS1589 (685.4) o DDC150
o TS1590 (980.9) o DDC151
o UDC101 o
o UDC102 o
[ EQ33 ] D3h ENERGY= 354.5 kJ/mol ( -232.1136393 Hartree)
Energy+ZPE= 338.8 kJ/mol ZPE= 0.0947722
CONNECTIONS:
o TS920 (670.2) o EQ14
o TS1457 (774.4) o EQ30
o TS1591 (653.6) o EQ33
o TS1592 (614.8) o EQ45
o TS1593 (667.0) o EQ45
o TS1594 (593.9) o EQ300
o TS1595 (621.3) o EQ300
o TS1596 (692.3) o EQ405
o TS1597 (704.1) o EQ661
o TS1598 (790.7) o EQ800
o TS1599 (667.5) o DDC152
o TS1600 (779.3) o DDC153
o UDC103 o
[ EQ34 ] C1 ENERGY= 359.3 kJ/mol ( -232.1117922 Hartree)
Energy+ZPE= 346.8 kJ/mol ZPE= 0.0959941
CONNECTIONS:
o TS318 (1007.8) o EQ6
o TS319 (1007.8) o EQ6
o TS320 (1080.2) o EQ6
o TS590 (477.9) o EQ11
o TS591 (662.1) o EQ11
o TS592 (686.7) o EQ11
o TS593 (1009.6) o EQ11
o TS594 (1020.7) o EQ11
o TS595 (1025.7) o EQ11
o TS703 (509.0) o EQ12
o TS704 (673.7) o EQ12
o TS1046 (716.9) o EQ21
o TS1155 (770.8) o EQ23
o TS1156 (829.3) o EQ23
o TS1485 (703.8) o EQ31
o TS1486 (705.5) o EQ31
o TS1558 (890.4) o EQ32
o TS1601 (766.5) o EQ60
o TS1602 (694.4) o EQ65
o TS1603 (791.8) o EQ65
o TS1604 (692.0) o EQ71
o TS1605 (731.9) o EQ74
o TS1606 (853.3) o EQ75
o TS1607 (735.0) o EQ81
o TS1608 (925.1) o EQ111
o TS1609 (664.9) o EQ118
o TS1610 (637.0) o EQ125
o TS1611 (650.3) o EQ127
o TS1612 (852.8) o EQ150
o TS1613 (881.9) o EQ220
o TS1614 (648.3) o EQ229
o TS1615 (800.5) o EQ229
o TS1616 (803.9) o EQ252
o TS1617 (800.8) o EQ276
o TS1618 (654.1) o EQ309
o TS1619 (555.8) o EQ311
o TS1620 (558.4) o EQ325
o TS1621 (617.6) o EQ325
o TS1622 (790.9) o EQ325
o TS1623 (671.5) o EQ327
o TS1624 (946.5) o EQ330
o TS1625 (557.1) o EQ335
o TS1626 (619.6) o EQ335
o TS1627 (620.6) o EQ335
o TS1628 (674.6) o EQ357
o TS1629 (891.1) o EQ410
o TS1630 (823.9) o EQ415
o TS1631 (690.2) o EQ455
o TS1632 (810.9) o EQ518
o TS1633 (679.5) o EQ573
o TS1634 (828.1) o EQ578
o TS1635 (675.5) o EQ590
o TS1636 (648.6) o EQ595
o TS1637 (649.7) o EQ595
o TS1638 (1018.3) o EQ595
o TS1639 (678.2) o EQ612
o TS1640 (679.7) o EQ612
o TS1641 (707.7) o EQ622
o TS1642 (710.3) o EQ622
o TS1643 (769.8) o EQ627
o TS1644 (658.4) o EQ638
o TS1645 (665.6) o EQ638
o TS1646 (710.2) o EQ639
o TS1647 (716.3) o EQ639
o TS1648 (664.0) o EQ646
o TS1649 (666.6) o EQ646
o TS1650 (666.6) o EQ646
o TS1651 (1004.6) o EQ648
o TS1652 (678.1) o EQ714
o TS1653 (679.4) o EQ714
o TS1654 (1027.3) o EQ718
o TS1655 (691.4) o EQ743
o TS1656 (992.5) o EQ747
o TS1657 (711.6) o EQ753
o TS1658 (726.1) o EQ753
o TS1659 (726.8) o EQ753
o TS1660 (743.9) o EQ753
o TS1661 (753.3) o EQ753
o TS1662 (705.0) o EQ765
o TS1663 (857.6) o EQ853
o TS1664 (826.5) o EQ992
o TS1665 (836.3) o EQ1176
o TS1666 (920.3) o EQ1467
o TS1667 (954.8) o EQ1521
o TS1668 (1001.1) o EQ1571
o TS1669 (999.7) o EQ1577
o TS1670 (1001.4) o EQ1579
o TS1671 (1019.8) o EQ1579
o TS1672 (1001.4) o EQ1581
o TS1673 (1005.7) o EQ1584
o TS1674 (1020.3) o EQ1584
o TS1675 (1031.4) o EQ1584
o TS1676 (1015.6) o EQ1593
o TS1677 (1011.1) o EQ1594
o TS1678 (1025.5) o EQ1602
o TS1679 (706.0) o DDC154
o TS1680 (726.9) o DDC155
o TS1681 (741.6) o DDC156
o TS1682 (762.5) o DDC157
o TS1683 (765.0) o DDC158
o TS1684 (776.4) o DDC159
o TS1685 (791.1) o DDC160
o TS1686 (856.4) o DDC161
o UDC104 o
o UDC105 o
o UDC106 o
o UDC107 o
o UDC108 o
o UDC109 o
[ EQ35 ] Cs ENERGY= 360.5 kJ/mol ( -232.1113432 Hartree)
Energy+ZPE= 345.2 kJ/mol ZPE= 0.0949172
CONNECTIONS:
o TS166 (786.9) o EQ4
o TS167 (796.9) o EQ4
o TS168 (809.8) o EQ4
o TS169 (814.6) o EQ4
o TS509 (677.2) o EQ10
o TS510 (777.6) o EQ10
o TS511 (792.9) o EQ10
o TS512 (818.9) o EQ10
o TS921 (683.2) o EQ14
o TS922 (705.9) o EQ14
o TS1005 (668.6) o EQ17
o TS1687 (647.5) o EQ35
o TS1688 (647.5) o EQ35
o TS1689 (789.3) o EQ35
o TS1690 (387.6) o EQ42
o TS1691 (680.8) o EQ45
o TS1692 (624.5) o EQ61
o TS1693 (738.9) o EQ63
o TS1694 (924.5) o EQ73
o TS1695 (729.3) o EQ93
o TS1696 (602.7) o EQ118
o TS1697 (617.1) o EQ129
o TS1698 (753.2) o EQ129
o TS1699 (614.0) o EQ130
o TS1700 (743.7) o EQ130
o TS1701 (924.0) o EQ137
o TS1702 (614.1) o EQ195
o TS1703 (574.1) o EQ223
o TS1704 (635.6) o EQ224
o TS1705 (541.2) o EQ251
o TS1706 (549.2) o EQ251
o TS1707 (545.2) o EQ257
o TS1708 (545.9) o EQ257
o TS1709 (710.2) o EQ328
o TS1710 (722.9) o EQ328
o TS1711 (733.3) o EQ328
o TS1712 (793.8) o EQ328
o TS1713 (770.8) o EQ398
o TS1714 (792.5) o EQ398
o TS1715 (894.6) o EQ398
o TS1716 (694.2) o EQ401
o TS1717 (704.2) o EQ408
o TS1718 (634.5) o EQ465
o TS1719 (656.9) o EQ465
o TS1720 (894.4) o EQ616
o TS1721 (768.7) o EQ625
o TS1722 (1011.3) o EQ629
o TS1723 (908.4) o EQ663
o TS1724 (716.7) o EQ690
o TS1725 (719.0) o EQ785
o TS1726 (729.8) o EQ790
o TS1727 (723.0) o EQ793
o TS1728 (734.4) o EQ793
o TS1729 (785.9) o EQ793
o TS1730 (796.5) o EQ823
o TS1731 (811.8) o EQ843
o TS1732 (664.5) o DDC162
o TS1733 (729.8) o DDC163
o TS1734 (812.6) o DDC164
o TS1735 (831.3) o DDC165
o TS1736 (831.5) o DDC166
o TS1737 (865.1) o DDC167
o UDC110 o
o UDC111 o
o UDC112 o
o UDC113 o
o UDC114 o
o UDC115 o
[ EQ36 ] C1 ENERGY= 364.2 kJ/mol ( -232.1099104 Hartree)
Energy+ZPE= 346.3 kJ/mol ZPE= 0.0939203
CONNECTIONS:
o TS227 (638.6) o EQ5
o TS321 (665.4) o EQ6
o TS1356 (758.3) o EQ27
o TS1738 (370.3) o EQ36
o TS1739 (558.3) o EQ36
o TS1740 (656.6) o EQ36
o TS1741 (787.6) o EQ36
o TS1742 (856.6) o EQ36
o TS1743 (760.9) o EQ38
o TS1744 (373.4) o EQ40
o TS1745 (695.0) o EQ45
o TS1746 (754.8) o EQ46
o TS1747 (762.5) o EQ46
o TS1748 (921.8) o EQ46
o TS1749 (665.9) o EQ47
o TS1750 (761.5) o EQ49
o TS1751 (740.6) o EQ61
o TS1752 (719.0) o EQ63
o TS1753 (739.6) o EQ63
o TS1754 (683.6) o EQ113
o TS1755 (677.7) o EQ331
o TS1756 (617.6) o EQ336
o TS1757 (635.7) o EQ336
o TS1758 (623.7) o EQ340
o TS1759 (564.8) o EQ349
o TS1760 (567.4) o EQ352
o TS1761 (568.0) o EQ352
o TS1762 (562.3) o EQ369
o TS1763 (562.3) o EQ369
o TS1764 (562.1) o EQ370
o TS1765 (565.1) o EQ370
o TS1766 (665.3) o EQ372
o TS1767 (701.0) o EQ385
o TS1768 (819.0) o EQ416
o TS1769 (954.6) o EQ416
o TS1770 (649.5) o EQ490
o TS1771 (653.1) o EQ496
o TS1772 (661.1) o EQ518
o TS1773 (661.6) o EQ518
o TS1774 (749.1) o EQ526
o TS1775 (662.3) o EQ528
o TS1776 (663.0) o EQ528
o TS1777 (664.5) o EQ683
o TS1778 (684.1) o EQ683
o TS1779 (665.9) o EQ689
o TS1780 (687.9) o EQ689
o TS1781 (856.3) o EQ1071
o TS1782 (861.6) o EQ1284
o TS1783 (761.7) o DDC168
o TS1784 (775.7) o DDC169
o TS1785 (776.3) o DDC170
o TS1786 (783.3) o DDC171
o TS1787 (796.0) o DDC172
o TS1788 (801.5) o DDC173
o TS1789 (885.5) o DDC174
o TS13461 (650.4) o xx
o UDC116 o
[ EQ37 ] C1 ENERGY= 365.6 kJ/mol ( -232.1093790 Hartree)
Energy+ZPE= 348.4 kJ/mol ZPE= 0.0942014
CONNECTIONS:
o TS1458 (766.9) o EQ30
o TS1790 (365.6) o EQ37
o TS1791 (720.4) o EQ56
o TS1792 (633.5) o EQ322
o TS1793 (666.2) o EQ378
o TS1794 (650.9) o EQ391
o TS1795 (786.9) o EQ864
o TS1796 (908.3) o EQ875
o TS1797 (771.4) o DDC175
o TS1798 (797.0) o DDC176
o UDC117 o
o UDC118 o
[ EQ38 ] C1 ENERGY= 365.6 kJ/mol ( -232.1093781 Hartree)
Energy+ZPE= 348.3 kJ/mol ZPE= 0.0941628
CONNECTIONS:
o TS1006 (737.5) o EQ17
o TS1007 (757.7) o EQ17
o TS1028 (747.3) o EQ18
o TS1400 (744.6) o EQ29
o TS1459 (748.7) o EQ30
o TS1743 (760.9) o EQ36
o TS1799 (365.7) o EQ38
o TS1800 (770.8) o EQ40
o TS1801 (573.1) o EQ45
o TS1802 (747.6) o EQ56
o TS1803 (720.4) o EQ58
o TS1804 (854.8) o EQ119
o TS1805 (826.8) o EQ289
o TS1806 (676.8) o EQ316
o TS1807 (561.3) o EQ322
o TS1808 (621.5) o EQ322
o TS1809 (561.3) o EQ324
o TS1810 (633.5) o EQ324
o TS1811 (565.2) o EQ347
o TS1812 (660.1) o EQ389
o TS1813 (650.9) o EQ391
o TS1814 (618.4) o EQ395
o TS1815 (626.6) o EQ395
o TS1816 (712.0) o EQ399
o TS1817 (713.5) o EQ399
o TS1818 (716.7) o EQ409
o TS1819 (632.8) o EQ419
o TS1820 (705.9) o EQ466
o TS1821 (718.5) o EQ490
o TS1822 (723.9) o EQ490
o TS1823 (718.5) o EQ494
o TS1824 (786.4) o EQ869
o TS1825 (807.6) o EQ981
o TS1826 (692.8) o DDC177
o TS1827 (741.9) o DDC178
o TS1828 (771.2) o DDC179
o TS1829 (797.7) o DDC180
o TS1830 (871.5) o DDC181
o TS1831 (886.5) o DDC182
o UDC119 o
o UDC120 o
[ EQ39 ] C1 ENERGY= 365.7 kJ/mol ( -232.1093631 Hartree)
Energy+ZPE= 348.6 kJ/mol ZPE= 0.0942135
CONNECTIONS:
o TS1832 (772.0) o DDC183
o TS1833 (829.3) o DDC184
o UDC121 o
o UDC122 o
[ EQ40 ] Cs ENERGY= 366.8 kJ/mol ( -232.1089372 Hartree)
Energy+ZPE= 348.6 kJ/mol ZPE= 0.0938169
CONNECTIONS:
o TS24 (652.8) o EQ1
o TS25 (667.5) o EQ1
o TS513 (634.7) o EQ10
o TS1251 (670.5) o EQ25
o TS1744 (373.4) o EQ36
o TS1800 (770.8) o EQ38
o TS1834 (506.7) o EQ40
o TS1835 (585.5) o EQ47
o TS1836 (667.3) o EQ47
o TS1837 (757.2) o EQ47
o TS1838 (659.2) o EQ50
o TS1839 (666.0) o EQ50
o TS1840 (857.5) o EQ51
o TS1841 (776.1) o EQ62
o TS1842 (566.6) o EQ71
o TS1843 (794.1) o EQ96
o TS1844 (812.6) o EQ102
o TS1845 (888.9) o EQ102
o TS1846 (868.9) o EQ118
o TS1847 (668.1) o EQ119
o TS1848 (671.0) o EQ119
o TS1849 (691.9) o EQ153
o TS1850 (712.2) o EQ153
o TS1851 (789.3) o EQ155
o TS1852 (806.4) o EQ199
o TS1853 (658.5) o EQ205
o TS1854 (544.2) o EQ221
o TS1855 (806.9) o EQ229
o TS1856 (731.2) o EQ232
o TS1857 (752.3) o EQ232
o TS1858 (947.8) o EQ249
o TS1859 (719.8) o EQ253
o TS1860 (561.0) o EQ352
o TS1861 (688.2) o EQ355
o TS1862 (761.7) o EQ401
o TS1863 (804.3) o EQ410
o TS1864 (828.6) o EQ410
o TS1865 (832.8) o EQ410
o TS1866 (825.2) o EQ422
o TS1867 (643.8) o EQ466
o TS1868 (866.1) o EQ484
o TS1869 (797.3) o EQ494
o TS1870 (779.4) o EQ508
o TS1871 (767.5) o EQ516
o TS1872 (654.5) o EQ520
o TS1873 (656.7) o EQ616
o TS1874 (701.4) o EQ649
o TS1875 (804.3) o EQ649
o TS1876 (667.3) o EQ663
o TS1877 (930.6) o EQ683
o TS1878 (688.3) o EQ684
o TS1879 (836.9) o EQ707
o TS1880 (779.7) o EQ747
o TS1881 (974.8) o EQ768
o TS1882 (981.2) o EQ778
o TS1883 (1016.2) o EQ801
o TS1884 (934.2) o EQ803
o TS1885 (933.0) o EQ805
o TS1886 (795.1) o EQ865
o TS1887 (1015.1) o EQ918
o TS1888 (812.7) o EQ971
o TS1889 (815.9) o EQ971
o TS1890 (796.9) o EQ979
o TS1891 (813.9) o EQ982
o TS1892 (827.3) o EQ1018
o TS1893 (895.8) o EQ1112
o TS1894 (1077.9) o EQ1382
o TS1895 (915.8) o EQ1492
o TS1896 (971.0) o EQ1550
o TS1897 (680.8) o DDC185
o TS1898 (705.9) o DDC186
o TS1899 (731.8) o DDC187
o TS1900 (750.3) o DDC188
o TS1901 (778.6) o DDC189
o TS1902 (791.0) o DDC190
o UDC123 o
o UDC124 o
[ EQ41 ] Cs ENERGY= 367.1 kJ/mol ( -232.1088163 Hartree)
Energy+ZPE= 351.8 kJ/mol ZPE= 0.0949102
CONNECTIONS:
o TS322 (700.2) o EQ6
o TS323 (715.3) o EQ6
o TS596 (688.4) o EQ11
o TS597 (720.4) o EQ11
o TS705 (699.8) o EQ12
o TS1214 (750.5) o EQ24
o TS1215 (954.7) o EQ24
o TS1401 (723.6) o EQ29
o TS1402 (725.5) o EQ29
o TS1403 (806.6) o EQ29
o TS1404 (807.5) o EQ29
o TS1903 (653.3) o EQ41
o TS1904 (661.0) o EQ41
o TS1905 (680.7) o EQ41
o TS1906 (743.2) o EQ41
o TS1907 (771.4) o EQ43
o TS1908 (580.9) o EQ47
o TS1909 (588.3) o EQ47
o TS1910 (589.0) o EQ47
o TS1911 (617.1) o EQ63
o TS1912 (624.4) o EQ102
o TS1913 (732.1) o EQ118
o TS1914 (789.8) o EQ118
o TS1915 (879.3) o EQ119
o TS1916 (734.5) o EQ128
o TS1917 (923.4) o EQ205
o TS1918 (820.4) o EQ240
o TS1919 (672.6) o EQ299
o TS1920 (565.7) o EQ351
o TS1921 (568.2) o EQ387
o TS1922 (597.1) o EQ402
o TS1923 (637.6) o EQ471
o TS1924 (770.2) o EQ510
o TS1925 (634.7) o EQ517
o TS1926 (643.1) o EQ573
o TS1927 (647.2) o EQ573
o TS1928 (643.1) o EQ590
o TS1929 (716.4) o EQ594
o TS1930 (758.1) o EQ668
o TS1931 (675.2) o EQ711
o TS1932 (705.6) o EQ764
o TS1933 (951.5) o EQ823
o TS1934 (830.7) o EQ1075
o TS1935 (899.5) o EQ1347
o TS1936 (816.7) o DDC191
o TS1937 (842.5) o DDC192
o TS1938 (856.9) o DDC193
o TS1939 (898.3) o DDC194
o UDC125 o
o UDC126 o
o UDC127 o
o UDC128 o
[ EQ42 ] Cs ENERGY= 367.7 kJ/mol ( -232.1085934 Hartree)
Energy+ZPE= 351.9 kJ/mol ZPE= 0.0947360
CONNECTIONS:
o TS123 (782.3) o EQ3
o TS449 (665.4) o EQ9
o TS450 (684.2) o EQ9
o TS514 (788.1) o EQ10
o TS821 (636.4) o EQ13
o TS822 (666.4) o EQ13
o TS823 (899.2) o EQ13
o TS1047 (675.8) o EQ21
o TS1110 (700.4) o EQ22
o TS1690 (387.6) o EQ35
o TS1940 (616.7) o EQ42
o TS1941 (628.8) o EQ63
o TS1942 (621.7) o EQ76
o TS1943 (632.4) o EQ76
o TS1944 (927.2) o EQ78
o TS1945 (616.9) o EQ123
o TS1946 (747.8) o EQ123
o TS1947 (736.6) o EQ138
o TS1948 (580.9) o EQ180
o TS1949 (537.1) o EQ256
o TS1950 (671.2) o EQ260
o TS1951 (700.9) o EQ260
o TS1952 (758.6) o EQ260
o TS1953 (548.3) o EQ272
o TS1954 (550.6) o EQ272
o TS1955 (785.4) o EQ294
o TS1956 (729.8) o EQ328
o TS1957 (737.6) o EQ592
o TS1958 (953.4) o EQ697
o TS1959 (723.2) o EQ705
o TS1960 (723.5) o EQ705
o TS1961 (725.4) o EQ709
o TS1962 (721.9) o EQ790
o TS1963 (726.8) o EQ792
o TS1964 (784.0) o EQ792
o TS1965 (665.5) o DDC195
o TS1966 (683.7) o DDC196
o TS1967 (798.7) o DDC197
o TS1968 (802.2) o DDC198
o TS1969 (837.3) o DDC199
o TS1970 (1008.8) o DDC200
o UDC129 o
o UDC130 o
o UDC131 o
o UDC132 o
o UDC133 o
[ EQ43 ] C2v ENERGY= 371.8 kJ/mol ( -232.1070493 Hartree)
Energy+ZPE= 356.8 kJ/mol ZPE= 0.0950428
CONNECTIONS:
o TS124 (1124.3) o EQ3
o TS451 (654.4) o EQ9
o TS452 (711.7) o EQ9
o TS824 (692.1) o EQ13
o TS825 (792.1) o EQ13
o TS1157 (750.5) o EQ23
o TS1907 (771.4) o EQ41
o TS1971 (591.9) o EQ43
o TS1972 (599.8) o EQ43
o TS1973 (642.8) o EQ43
o TS1974 (656.4) o EQ43
o TS1975 (583.4) o EQ45
o TS1976 (1120.6) o EQ74
o TS1977 (791.7) o EQ174
o TS1978 (660.2) o EQ233
o TS1979 (723.5) o EQ233
o TS1980 (823.0) o EQ298
o TS1981 (807.2) o EQ403
o TS1982 (600.5) o EQ425
o TS1983 (653.8) o EQ438
o TS1984 (663.2) o EQ438
o TS1985 (621.6) o EQ514
o TS1986 (780.5) o EQ514
o TS1987 (866.9) o EQ514
o TS1988 (693.8) o EQ594
o TS1989 (645.9) o EQ642
o TS1990 (968.5) o EQ726
o TS1991 (787.2) o EQ878
o TS1992 (841.5) o EQ1101
o TS1993 (868.7) o EQ1101
o TS1994 (628.6) o DDC201
o TS1995 (775.3) o DDC202
o TS1996 (795.7) o DDC203
o TS1997 (802.5) o DDC204
o TS1998 (949.7) o DDC205
o UDC134 o
[ EQ44 ] Cs ENERGY= 374.6 kJ/mol ( -232.1059649 Hartree)
Energy+ZPE= 358.9 kJ/mol ZPE= 0.0947573
CONNECTIONS:
o TS228 (782.4) o EQ5
o TS229 (1146.5) o EQ5
o TS324 (669.4) o EQ6
o TS325 (791.9) o EQ6
o TS1999 (572.1) o EQ44
o TS2000 (618.6) o EQ44
o TS2001 (920.7) o EQ44
o TS2002 (409.8) o EQ48
o TS2003 (736.0) o EQ48
o TS2004 (738.0) o EQ48
o TS2005 (739.2) o EQ48
o TS2006 (741.9) o EQ48
o TS2007 (745.0) o EQ48
o TS2008 (645.0) o EQ61
o TS2009 (733.0) o EQ99
o TS2010 (578.9) o EQ147
o TS2011 (581.5) o EQ154
o TS2012 (616.5) o EQ167
o TS2013 (638.2) o EQ171
o TS2014 (750.9) o EQ171
o TS2015 (708.9) o EQ234
o TS2016 (954.3) o EQ306
o TS2017 (660.6) o EQ339
o TS2018 (660.4) o EQ342
o TS2019 (795.3) o EQ372
o TS2020 (576.7) o EQ417
o TS2021 (577.6) o EQ417
o TS2022 (626.7) o EQ417
o TS2023 (626.9) o EQ417
o TS2024 (683.2) o EQ469
o TS2025 (868.2) o EQ470
o TS2026 (1089.6) o EQ605
o TS2027 (1194.7) o EQ605
o TS2028 (701.2) o EQ617
o TS2029 (744.2) o EQ693
o TS2030 (768.9) o EQ818
o TS2031 (975.9) o EQ1106
o TS2032 (969.9) o EQ1130
o TS2033 (967.5) o EQ1132
o TS2034 (969.2) o EQ1139
o TS2035 (864.8) o EQ1294
o TS2036 (922.7) o EQ1510
o TS2037 (924.3) o EQ1510
o TS2038 (924.1) o EQ1512
o TS2039 (924.8) o EQ1512
o TS2040 (925.6) o EQ1512
o TS2041 (932.0) o EQ1524
o TS2042 (936.7) o EQ1525
o TS2043 (940.6) o EQ1525
o TS2044 (934.0) o EQ1527
o TS2045 (686.8) o DDC206
o TS2046 (779.5) o DDC207
o TS2047 (795.1) o DDC208
o TS2048 (845.9) o DDC209
o TS2049 (849.9) o DDC210
o TS2050 (884.4) o DDC211
o TS2051 (891.7) o DDC212
o TS2052 (1028.7) o DDC213
o TS2053 (1039.2) o DDC214
o UDC135 o
o UDC136 o
o UDC137 o
o UDC138 o
o UDC139 o
[ EQ45 ] Cs ENERGY= 376.3 kJ/mol ( -232.1053372 Hartree)
Energy+ZPE= 359.9 kJ/mol ZPE= 0.0944825
CONNECTIONS:
o TS453 (679.1) o EQ9
o TS826 (726.9) o EQ13
o TS981 (680.7) o EQ15
o TS1048 (711.7) o EQ21
o TS1049 (715.7) o EQ21
o TS1592 (614.8) o EQ33
o TS1593 (667.0) o EQ33
o TS1691 (680.8) o EQ35
o TS1745 (695.0) o EQ36
o TS1801 (573.1) o EQ38
o TS1975 (583.4) o EQ43
o TS2054 (542.8) o EQ45
o TS2055 (577.5) o EQ45
o TS2056 (582.4) o EQ45
o TS2057 (627.4) o EQ45
o TS2058 (674.7) o EQ45
o TS2059 (682.2) o EQ45
o TS2060 (711.7) o EQ45
o TS2061 (765.5) o EQ51
o TS2062 (628.6) o EQ59
o TS2063 (884.8) o EQ67
o TS2064 (748.8) o EQ120
o TS2065 (661.7) o EQ233
o TS2066 (694.9) o EQ233
o TS2067 (709.2) o EQ249
o TS2068 (558.9) o EQ294
o TS2069 (565.7) o EQ294
o TS2070 (567.0) o EQ300
o TS2071 (679.9) o EQ388
o TS2072 (643.5) o EQ425
o TS2073 (654.3) o EQ425
o TS2074 (731.5) o EQ425
o TS2075 (726.5) o EQ466
o TS2076 (616.4) o EQ483
o TS2077 (660.0) o EQ483
o TS2078 (670.6) o EQ584
o TS2079 (669.3) o EQ592
o TS2080 (670.2) o EQ630
o TS2081 (674.3) o EQ630
o TS2082 (712.9) o EQ707
o TS2083 (732.5) o EQ726
o TS2084 (826.9) o EQ822
o TS2085 (834.2) o EQ822
o TS2086 (912.4) o EQ1483
o TS2087 (688.1) o DDC215
o TS2088 (782.6) o DDC216
o TS2089 (787.0) o DDC217
o UDC140 o
o UDC141 o
o UDC142 o
[ EQ46 ] C2h ENERGY= 382.1 kJ/mol ( -232.1030997 Hartree)
Energy+ZPE= 365.2 kJ/mol ZPE= 0.0943179
CONNECTIONS:
o TS1746 (754.8) o EQ36
o TS1747 (762.5) o EQ36
o TS1748 (921.8) o EQ36
o TS2090 (937.9) o EQ46
o TS2091 (719.1) o EQ47
o TS2092 (398.1) o EQ49
o TS2093 (581.5) o EQ422
o TS2094 (640.8) o EQ422
o TS2095 (582.9) o EQ424
o TS2096 (783.4) o EQ424
o TS2097 (783.8) o EQ424
o TS2098 (714.8) o EQ518
o TS2099 (736.1) o EQ528
o TS2100 (722.7) o EQ546
o TS2101 (724.5) o EQ578
o TS2102 (780.9) o EQ937
o TS2103 (781.4) o EQ938
o TS2104 (734.5) o DDC218
o TS2105 (748.3) o DDC219
o TS2106 (810.7) o DDC220
o TS2107 (852.8) o DDC221
o TS2108 (923.1) o DDC222
o UDC143 o
o UDC144 o
[ EQ47 ] C1 ENERGY= 385.1 kJ/mol ( -232.1019815 Hartree)
Energy+ZPE= 369.2 kJ/mol ZPE= 0.0947054
CONNECTIONS:
o TS230 (762.4) o EQ5
o TS326 (714.5) o EQ6
o TS327 (765.1) o EQ6
o TS598 (664.7) o EQ11
o TS706 (663.8) o EQ12
o TS707 (737.3) o EQ12
o TS923 (725.2) o EQ14
o TS924 (773.4) o EQ14
o TS1460 (810.0) o EQ30
o TS1749 (665.9) o EQ36
o TS1835 (585.5) o EQ40
o TS1836 (667.3) o EQ40
o TS1837 (757.2) o EQ40
o TS1908 (580.9) o EQ41
o TS1909 (588.3) o EQ41
o TS1910 (589.0) o EQ41
o TS2091 (719.1) o EQ46
o TS2109 (557.6) o EQ47
o TS2110 (579.6) o EQ47
o TS2111 (673.7) o EQ47
o TS2112 (676.9) o EQ47
o TS2113 (679.6) o EQ47
o TS2114 (682.2) o EQ47
o TS2115 (719.7) o EQ47
o TS2116 (756.6) o EQ47
o TS2117 (805.9) o EQ53
o TS2118 (797.8) o EQ55
o TS2119 (904.9) o EQ80
o TS2120 (647.8) o EQ102
o TS2121 (688.2) o EQ102
o TS2122 (692.5) o EQ102
o TS2123 (966.8) o EQ102
o TS2124 (800.7) o EQ106
o TS2125 (806.1) o EQ119
o TS2126 (863.6) o EQ119
o TS2127 (910.4) o EQ119
o TS2128 (799.7) o EQ124
o TS2129 (794.5) o EQ144
o TS2130 (1007.6) o EQ205
o TS2131 (636.0) o EQ227
o TS2132 (846.7) o EQ242
o TS2133 (869.8) o EQ246
o TS2134 (626.2) o EQ306
o TS2135 (622.3) o EQ319
o TS2136 (673.1) o EQ354
o TS2137 (630.4) o EQ401
o TS2138 (636.4) o EQ408
o TS2139 (841.9) o EQ408
o TS2140 (825.3) o EQ410
o TS2141 (586.2) o EQ429
o TS2142 (588.8) o EQ429
o TS2143 (872.4) o EQ441
o TS2144 (585.5) o EQ443
o TS2145 (641.3) o EQ443
o TS2146 (587.4) o EQ451
o TS2147 (638.5) o EQ451
o TS2148 (751.0) o EQ484
o TS2149 (804.3) o EQ484
o TS2150 (820.0) o EQ484
o TS2151 (864.0) o EQ498
o TS2152 (685.3) o EQ508
o TS2153 (724.2) o EQ508
o TS2154 (657.1) o EQ573
o TS2155 (678.4) o EQ573
o TS2156 (650.4) o EQ590
o TS2157 (675.1) o EQ590
o TS2158 (712.5) o EQ595
o TS2159 (714.1) o EQ595
o TS2160 (649.5) o EQ599
o TS2161 (663.7) o EQ599
o TS2162 (673.7) o EQ624
o TS2163 (675.2) o EQ624
o TS2164 (784.3) o EQ630
o TS2165 (786.0) o EQ630
o TS2166 (904.6) o EQ632
o TS2167 (716.8) o EQ638
o TS2168 (712.8) o EQ639
o TS2169 (851.1) o EQ668
o TS2170 (853.6) o EQ668
o TS2171 (796.4) o EQ848
o TS2172 (791.7) o EQ851
o TS2173 (807.5) o EQ851
o TS2174 (804.1) o EQ1012
o TS2175 (1016.2) o EQ1018
o TS2176 (851.4) o EQ1022
o TS2177 (870.9) o EQ1022
o TS2178 (898.8) o EQ1193
o TS2179 (909.8) o EQ1199
o TS2180 (856.1) o EQ1222
o TS2181 (1116.2) o EQ1395
o TS2182 (967.1) o EQ1549
o TS2183 (677.1) o DDC223
o TS2184 (806.3) o DDC224
o TS2185 (817.5) o DDC225
o TS2186 (829.1) o DDC226
o TS2187 (832.1) o DDC227
o TS2188 (890.9) o DDC228
o UDC145 o
o UDC146 o
o UDC147 o
o UDC148 o
o UDC149 o
o UDC150 o
[ EQ48 ] C1 ENERGY= 385.7 kJ/mol ( -232.1017323 Hartree)
Energy+ZPE= 369.6 kJ/mol ZPE= 0.0946188
CONNECTIONS:
o TS125 (734.2) o EQ3
o TS126 (739.6) o EQ3
o TS231 (780.1) o EQ5
o TS599 (963.6) o EQ11
o TS708 (666.8) o EQ12
o TS709 (680.4) o EQ12
o TS710 (813.3) o EQ12
o TS711 (1158.0) o EQ12
o TS827 (633.0) o EQ13
o TS828 (977.1) o EQ13
o TS1487 (657.4) o EQ31
o TS1488 (932.8) o EQ31
o TS2002 (409.8) o EQ44
o TS2003 (736.0) o EQ44
o TS2004 (738.0) o EQ44
o TS2005 (739.2) o EQ44
o TS2006 (741.9) o EQ44
o TS2007 (745.0) o EQ44
o TS2189 (581.9) o EQ48
o TS2190 (588.1) o EQ48
o TS2191 (612.8) o EQ48
o TS2192 (637.6) o EQ48
o TS2193 (638.1) o EQ48
o TS2194 (980.5) o EQ48
o TS2195 (541.3) o EQ60
o TS2196 (609.6) o EQ60
o TS2197 (685.1) o EQ60
o TS2198 (890.9) o EQ66
o TS2199 (567.0) o EQ77
o TS2200 (678.0) o EQ77
o TS2201 (585.8) o EQ92
o TS2202 (798.3) o EQ98
o TS2203 (776.7) o EQ128
o TS2204 (621.7) o EQ172
o TS2205 (590.3) o EQ175
o TS2206 (662.1) o EQ194
o TS2207 (668.6) o EQ194
o TS2208 (747.2) o EQ194
o TS2209 (671.0) o EQ198
o TS2210 (1032.1) o EQ204
o TS2211 (932.8) o EQ212
o TS2212 (1147.4) o EQ212
o TS2213 (700.0) o EQ234
o TS2214 (727.4) o EQ234
o TS2215 (699.4) o EQ303
o TS2216 (673.1) o EQ338
o TS2217 (672.4) o EQ383
o TS2218 (933.8) o EQ508
o TS2219 (926.4) o EQ516
o TS2220 (699.8) o EQ530
o TS2221 (718.8) o EQ558
o TS2222 (876.9) o EQ558
o TS2223 (787.8) o EQ561
o TS2224 (954.3) o EQ561
o TS2225 (773.0) o EQ593
o TS2226 (835.8) o EQ593
o TS2227 (845.4) o EQ593
o TS2228 (955.3) o EQ594
o TS2229 (1090.2) o EQ604
o TS2230 (797.5) o EQ635
o TS2231 (707.9) o EQ637
o TS2232 (676.7) o EQ669
o TS2233 (1029.4) o EQ674
o TS2234 (710.0) o EQ675
o TS2235 (982.0) o EQ692
o TS2236 (667.5) o EQ693
o TS2237 (742.5) o EQ693
o TS2238 (752.5) o EQ693
o TS2239 (970.0) o EQ693
o TS2240 (720.7) o EQ713
o TS2241 (826.0) o EQ856
o TS2242 (795.7) o EQ900
o TS2243 (834.1) o EQ939
o TS2244 (846.5) o EQ950
o TS2245 (827.3) o EQ962
o TS2246 (971.6) o EQ1113
o TS2247 (970.1) o EQ1144
o TS2248 (993.7) o EQ1165
o TS2249 (997.0) o EQ1168
o TS2250 (999.0) o EQ1191
o TS2251 (941.9) o EQ1207
o TS2252 (873.3) o EQ1335
o TS2253 (1046.6) o EQ1369
o TS2254 (1017.8) o EQ1505
o TS2255 (1018.2) o EQ1505
o TS2256 (939.8) o EQ1510
o TS2257 (940.5) o EQ1512
o TS2258 (925.6) o EQ1516
o TS2259 (928.0) o EQ1516
o TS2260 (927.4) o EQ1518
o TS2261 (929.7) o EQ1518
o TS2262 (940.8) o EQ1518
o TS2263 (930.8) o EQ1524
o TS2264 (931.9) o EQ1524
o TS2265 (932.7) o EQ1524
o TS2266 (980.4) o EQ1524
o TS2267 (931.5) o EQ1525
o TS2268 (932.3) o EQ1525
o TS2269 (933.9) o EQ1525
o TS2270 (934.9) o EQ1525
o TS2271 (984.8) o EQ1525
o TS2272 (986.6) o EQ1525
o TS2273 (931.8) o EQ1527
o TS2274 (933.2) o EQ1527
o TS2275 (984.8) o EQ1527
o TS2276 (1025.6) o EQ1591
o TS2277 (1043.2) o EQ1595
o TS2278 (1033.2) o EQ1600
o TS2279 (1038.7) o EQ1618
o TS2280 (694.4) o DDC229
o TS2281 (694.5) o DDC230
o TS2282 (697.6) o DDC231
o TS2283 (751.0) o DDC232
o TS2284 (763.7) o DDC233
o TS2285 (767.1) o DDC234
o TS2286 (772.7) o DDC235
o TS2287 (789.5) o DDC236
o TS2288 (852.1) o DDC237
o TS2289 (879.8) o DDC238
o TS2290 (881.8) o DDC239
o TS2291 (890.9) o DDC240
o TS2292 (937.3) o DDC241
o TS2293 (1029.4) o DDC242
o TS2294 (1030.8) o DDC243
o TS2295 (1034.9) o DDC244
o TS2296 (1038.4) o DDC245
o TS2297 (1044.4) o DDC246
o TS2298 (1198.5) o DDC247
o UDC151 o
o UDC152 o
[ EQ49 ] C2 ENERGY= 386.8 kJ/mol ( -232.1013186 Hartree)
Energy+ZPE= 369.9 kJ/mol ZPE= 0.0943061
CONNECTIONS:
o TS1750 (761.5) o EQ36
o TS2092 (398.1) o EQ46
o TS2299 (406.6) o EQ49
o TS2300 (585.0) o EQ49
o TS2301 (752.3) o EQ49
o TS2302 (761.1) o EQ49
o TS2303 (719.9) o EQ50
o TS2304 (645.3) o EQ61
o TS2305 (871.3) o EQ89
o TS2306 (761.4) o EQ96
o TS2307 (771.6) o EQ113
o TS2308 (788.4) o EQ113
o TS2309 (587.3) o EQ118
o TS2310 (587.4) o EQ118
o TS2311 (695.3) o EQ118
o TS2312 (803.1) o EQ118
o TS2313 (810.6) o EQ118
o TS2314 (769.7) o EQ119
o TS2315 (776.5) o EQ119
o TS2316 (777.1) o EQ205
o TS2317 (760.2) o EQ236
o TS2318 (865.6) o EQ236
o TS2319 (908.2) o EQ236
o TS2320 (914.4) o EQ253
o TS2321 (773.5) o EQ398
o TS2322 (579.0) o EQ423
o TS2323 (587.3) o EQ423
o TS2324 (763.2) o EQ426
o TS2325 (585.7) o EQ432
o TS2326 (652.2) o EQ432
o TS2327 (727.0) o EQ528
o TS2328 (739.0) o EQ528
o TS2329 (821.0) o EQ591
o TS2330 (857.4) o EQ598
o TS2331 (852.8) o EQ601
o TS2332 (727.2) o EQ603
o TS2333 (923.0) o EQ603
o TS2334 (751.2) o EQ638
o TS2335 (855.1) o EQ657
o TS2336 (782.9) o EQ707
o TS2337 (820.9) o EQ794
o TS2338 (868.8) o EQ1262
o TS2339 (809.2) o DDC248
o TS2340 (825.8) o DDC249
o TS2341 (844.9) o DDC250
o TS2342 (848.1) o DDC251
o TS2343 (850.0) o DDC252
o TS2344 (852.9) o DDC253
o TS2345 (865.5) o DDC254
o TS2346 (899.0) o DDC255
o TS2347 (908.4) o DDC256
o TS2348 (913.8) o DDC257
o TS2349 (935.0) o DDC258
o TS2350 (947.1) o DDC259
o TS2351 (1011.9) o DDC260
o TS2352 (1133.6) o DDC261
o UDC153 o
o UDC154 o
[ EQ50 ] C1 ENERGY= 388.7 kJ/mol ( -232.1006063 Hartree)
Energy+ZPE= 376.4 kJ/mol ZPE= 0.0960486
CONNECTIONS:
o TS1 (403.8) o EQ0
o TS2 (904.4) o EQ0
o TS26 (811.8) o EQ1
o TS712 (503.2) o EQ12
o TS713 (531.2) o EQ12
o TS1283 (450.2) o EQ26
o TS1284 (469.0) o EQ26
o TS1285 (850.6) o EQ26
o TS1489 (473.8) o EQ31
o TS1838 (659.2) o EQ40
o TS1839 (666.0) o EQ40
o TS2303 (719.9) o EQ49
o TS2353 (391.4) o EQ50
o TS2354 (495.1) o EQ50
o TS2355 (898.7) o EQ50
o TS2356 (430.6) o EQ54
o TS2357 (965.7) o EQ69
o TS2358 (638.0) o EQ96
o TS2359 (970.9) o EQ113
o TS2360 (661.1) o EQ122
o TS2361 (790.0) o EQ122
o TS2362 (648.7) o EQ126
o TS2363 (509.5) o EQ152
o TS2364 (845.2) o EQ152
o TS2365 (846.6) o EQ152
o TS2366 (654.3) o EQ191
o TS2367 (547.8) o EQ194
o TS2368 (543.8) o EQ198
o TS2369 (753.0) o EQ398
o TS2370 (625.8) o EQ404
o TS2371 (643.6) o EQ518
o TS2372 (644.4) o EQ518
o TS2373 (787.6) o EQ519
o TS2374 (800.4) o EQ519
o TS2375 (642.5) o EQ589
o TS2376 (640.8) o EQ603
o TS2377 (847.5) o EQ631
o TS2378 (875.1) o EQ631
o TS2379 (935.9) o EQ750
o TS2380 (760.4) o EQ784
o TS2381 (869.4) o EQ796
o TS2382 (851.6) o EQ807
o TS2383 (851.6) o EQ840
o TS2384 (763.6) o EQ841
o TS2385 (906.4) o EQ983
o TS2386 (1052.6) o EQ1007
o TS2387 (834.0) o EQ1083
o TS2388 (869.4) o EQ1107
o TS2389 (874.5) o EQ1156
o TS2390 (877.5) o EQ1165
o TS2391 (846.5) o EQ1183
o TS2392 (846.6) o EQ1183
o TS2393 (854.0) o EQ1297
o TS2394 (859.8) o EQ1297
o TS2395 (887.7) o EQ1361
o TS2396 (886.3) o EQ1420
o TS2397 (919.4) o EQ1424
o TS2398 (1008.3) o EQ1582
o TS2399 (554.0) o DDC262
o UDC155 o
o UDC156 o
o UDC157 o
o UDC158 o
[ EQ51 ] C2v ENERGY= 389.6 kJ/mol ( -232.1002678 Hartree)
Energy+ZPE= 381.9 kJ/mol ZPE= 0.0978062
CONNECTIONS:
o TS1050 (719.9) o EQ21
o TS1286 (647.3) o EQ26
o TS1840 (857.5) o EQ40
o TS2061 (765.5) o EQ45
o TS2400 (624.3) o EQ93
o TS2401 (482.5) o EQ105
o TS2402 (991.3) o EQ129
o TS2403 (933.0) o EQ153
o TS2404 (981.4) o EQ170
o TS2405 (661.1) o EQ191
o TS2406 (682.9) o EQ284
o TS2407 (814.1) o EQ284
o TS2408 (882.1) o EQ300
o TS2409 (718.7) o EQ356
o TS2410 (689.7) o EQ367
o TS2411 (884.0) o EQ376
o TS2412 (885.4) o EQ376
o TS2413 (890.8) o EQ376
o TS2414 (920.1) o EQ388
o TS2415 (954.0) o EQ488
o TS2416 (837.7) o EQ550
o TS2417 (724.2) o EQ572
o TS2418 (732.7) o EQ572
o TS2419 (785.1) o EQ572
o TS2420 (881.1) o EQ572
o TS2421 (905.7) o EQ654
o TS2422 (805.1) o EQ672
o TS2423 (684.4) o EQ707
o TS2424 (816.0) o EQ739
o TS2425 (808.3) o EQ742
o TS2426 (853.9) o EQ777
o TS2427 (881.5) o EQ777
o TS2428 (844.8) o EQ1217
o TS2429 (925.5) o EQ1464
o TS2430 (640.1) o DDC263
o TS2431 (676.4) o DDC264
o TS2432 (769.8) o DDC265
o TS2433 (848.7) o DDC266
o TS13462 (684.1) o xx
o UDC159 o
o UDC160 o
[ EQ52 ] Cs ENERGY= 393.5 kJ/mol ( -232.0987644 Hartree)
Energy+ZPE= 383.4 kJ/mol ZPE= 0.0968932
CONNECTIONS:
o TS1490 (496.6) o EQ31
o TS1559 (582.4) o EQ32
o TS2434 (400.4) o EQ52
o TS2435 (451.5) o EQ60
o TS2436 (790.5) o EQ60
o TS2437 (638.4) o EQ64
o TS2438 (650.4) o EQ64
o TS2439 (722.5) o EQ121
o TS2440 (779.8) o EQ122
o TS2441 (581.5) o EQ197
o TS2442 (596.9) o EQ197
o TS2443 (703.1) o EQ303
o TS2444 (731.4) o EQ327
o TS2445 (1031.3) o EQ639
o TS2446 (660.7) o EQ674
o TS2447 (717.3) o EQ784
o TS2448 (738.9) o EQ784
o TS2449 (807.4) o EQ912
o TS2450 (796.6) o EQ983
o TS2451 (873.3) o EQ1086
o TS2452 (878.5) o EQ1406
o TS2453 (672.0) o DDC267
o UDC161 o
o UDC162 o
o UDC163 o
[ EQ53 ] C2v ENERGY= 394.5 kJ/mol ( -232.0983694 Hartree)
Energy+ZPE= 380.3 kJ/mol ZPE= 0.0953393
CONNECTIONS:
o TS83 (672.2) o EQ2
o TS454 (692.6) o EQ9
o TS1252 (592.3) o EQ25
o TS1253 (613.4) o EQ25
o TS2117 (805.9) o EQ47
o TS2454 (514.3) o EQ53
o TS2455 (602.5) o EQ53
o TS2456 (614.6) o EQ61
o TS2457 (622.6) o EQ63
o TS2458 (750.0) o EQ131
o TS2459 (998.2) o EQ196
o TS2460 (593.0) o EQ205
o TS2461 (676.5) o EQ205
o TS2462 (865.4) o EQ220
o TS2463 (697.1) o EQ268
o TS2464 (803.9) o EQ308
o TS2465 (771.3) o EQ420
o TS2466 (771.3) o EQ420
o TS2467 (729.7) o EQ754
o TS2468 (734.0) o EQ773
o TS2469 (867.6) o EQ794
o TS2470 (920.0) o DDC268
o UDC164 o
o UDC165 o
[ EQ54 ] C1 ENERGY= 395.2 kJ/mol ( -232.0981235 Hartree)
Energy+ZPE= 386.2 kJ/mol ZPE= 0.0973029
CONNECTIONS:
o TS27 (736.2) o EQ1
o TS28 (748.9) o EQ1
o TS29 (846.6) o EQ1
o TS714 (574.2) o EQ12
o TS715 (702.5) o EQ12
o TS1254 (707.3) o EQ25
o TS1287 (788.9) o EQ26
o TS1288 (878.8) o EQ26
o TS1367 (767.2) o EQ28
o TS2356 (430.6) o EQ50
o TS2471 (664.0) o EQ54
o TS2472 (756.6) o EQ54
o TS2473 (888.7) o EQ54
o TS2474 (633.2) o EQ60
o TS2475 (776.3) o EQ60
o TS2476 (659.8) o EQ64
o TS2477 (594.3) o EQ66
o TS2478 (701.1) o EQ77
o TS2479 (831.0) o EQ77
o TS2480 (865.9) o EQ77
o TS2481 (895.8) o EQ77
o TS2482 (462.6) o EQ91
o TS2483 (832.8) o EQ93
o TS2484 (846.6) o EQ93
o TS2485 (863.7) o EQ93
o TS2486 (715.4) o EQ95
o TS2487 (717.2) o EQ95
o TS2488 (488.0) o EQ96
o TS2489 (712.8) o EQ115
o TS2490 (694.2) o EQ135
o TS2491 (619.1) o EQ191
o TS2492 (659.1) o EQ191
o TS2493 (1022.1) o EQ203
o TS2494 (901.5) o EQ212
o TS2495 (676.5) o EQ276
o TS2496 (975.7) o EQ284
o TS2497 (906.6) o EQ302
o TS2498 (892.1) o EQ308
o TS2499 (628.9) o EQ313
o TS2500 (628.9) o EQ313
o TS2501 (671.1) o EQ313
o TS2502 (719.5) o EQ313
o TS2503 (747.5) o EQ313
o TS2504 (654.3) o EQ325
o TS2505 (788.5) o EQ380
o TS2506 (737.1) o EQ404
o TS2507 (870.4) o EQ420
o TS2508 (848.5) o EQ427
o TS2509 (759.4) o EQ482
o TS2510 (812.6) o EQ484
o TS2511 (922.9) o EQ603
o TS2512 (701.7) o EQ649
o TS2513 (779.5) o EQ658
o TS2514 (688.4) o EQ696
o TS2515 (691.2) o EQ696
o TS2516 (890.2) o EQ698
o TS2517 (912.7) o EQ777
o TS2518 (729.4) o EQ799
o TS2519 (917.2) o EQ881
o TS2520 (831.1) o EQ972
o TS2521 (810.6) o EQ1008
o TS2522 (822.1) o EQ1008
o TS2523 (832.5) o EQ1154
o TS2524 (834.5) o EQ1161
o TS2525 (1082.3) o EQ1341
o TS2526 (867.9) o EQ1364
o TS2527 (970.5) o EQ1373
o TS2528 (868.1) o EQ1374
o TS2529 (1029.7) o EQ1455
o TS2530 (1005.7) o EQ1582
o TS2531 (1027.4) o EQ1589
o TS2532 (1020.5) o EQ1595
o TS2533 (1025.5) o EQ1597
o TS2534 (1021.1) o EQ1611
o TS2535 (665.2) o DDC269
o TS2536 (696.0) o DDC270
o TS2537 (798.4) o DDC271
o TS2538 (874.5) o DDC272
o TS2539 (877.0) o DDC273
o TS2540 (910.4) o DDC274
o TS2541 (1172.0) o DDC275
o UDC166 o
o UDC167 o
o UDC168 o
o UDC169 o
o UDC170 o
o UDC171 o
[ EQ55 ] Cs ENERGY= 396.2 kJ/mol ( -232.0977404 Hartree)
Energy+ZPE= 378.2 kJ/mol ZPE= 0.0938918
CONNECTIONS:
o TS1405 (736.0) o EQ29
o TS1406 (785.3) o EQ29
o TS1407 (824.9) o EQ29
o TS2118 (797.8) o EQ47
o TS2542 (411.8) o EQ55
o TS2543 (761.0) o EQ75
o TS2544 (771.2) o EQ75
o TS2545 (749.9) o EQ80
o TS2546 (761.8) o EQ80
o TS2547 (862.5) o EQ222
o TS2548 (978.3) o EQ238
o TS2549 (733.9) o EQ433
o TS2550 (696.0) o EQ434
o TS2551 (695.5) o EQ436
o TS2552 (593.3) o EQ442
o TS2553 (660.8) o EQ442
o TS2554 (666.7) o EQ442
o TS2555 (738.3) o EQ449
o TS2556 (676.2) o EQ452
o TS2557 (593.8) o EQ455
o TS2558 (719.7) o EQ458
o TS2559 (596.6) o EQ460
o TS2560 (729.2) o EQ471
o TS2561 (729.8) o EQ471
o TS2562 (940.5) o EQ527
o TS2563 (822.6) o EQ558
o TS2564 (976.7) o EQ588
o TS2565 (799.0) o EQ595
o TS2566 (897.1) o EQ601
o TS2567 (802.7) o EQ638
o TS2568 (811.8) o EQ639
o TS2569 (915.1) o EQ875
o TS2570 (919.1) o EQ936
o TS2571 (793.5) o EQ940
o TS2572 (890.0) o EQ1076
o TS2573 (721.9) o DDC276
o TS2574 (792.8) o DDC277
o TS2575 (815.7) o DDC278
o TS2576 (884.7) o DDC279
o TS2577 (885.3) o DDC280
o TS2578 (886.5) o DDC281
o TS2579 (895.5) o DDC282
o UDC172 o
o UDC173 o
o UDC174 o
o UDC175 o
[ EQ56 ] C1 ENERGY= 396.7 kJ/mol ( -232.0975328 Hartree)
Energy+ZPE= 380.8 kJ/mol ZPE= 0.0946777
CONNECTIONS:
o TS127 (711.6) o EQ3
o TS170 (713.0) o EQ4
o TS1791 (720.4) o EQ37
o TS1802 (747.6) o EQ38
o TS2580 (396.7) o EQ56
o TS2581 (947.4) o EQ85
o TS2582 (585.2) o EQ237
o TS2583 (838.0) o EQ476
o TS2584 (607.1) o EQ492
o TS2585 (613.9) o EQ492
o TS2586 (659.5) o EQ529
o TS2587 (664.7) o EQ532
o TS2588 (1035.1) o EQ895
o TS2589 (857.8) o EQ926
o TS2590 (807.6) o DDC283
o TS2591 (807.8) o DDC284
o TS2592 (912.2) o DDC285
o UDC176 o
o UDC177 o
[ EQ57 ] C1 ENERGY= 396.7 kJ/mol ( -232.0975323 Hartree)
Energy+ZPE= 380.8 kJ/mol ZPE= 0.0946768
CONNECTIONS:
o TS2593 (800.8) o EQ86
o TS2594 (947.4) o EQ86
o TS2595 (774.4) o EQ123
o TS2596 (931.8) o EQ156
o TS2597 (525.2) o EQ169
o TS2598 (526.4) o EQ177
o TS2599 (526.4) o EQ178
o TS2600 (795.0) o EQ244
o TS2601 (897.1) o EQ244
o TS2602 (618.7) o EQ348
o TS2603 (807.6) o EQ348
o TS2604 (661.2) o EQ400
o TS2605 (684.6) o EQ400
o TS2606 (634.2) o EQ529
o TS2607 (761.4) o EQ532
o TS2608 (664.7) o EQ533
o TS2609 (664.7) o EQ534
o TS2610 (915.7) o EQ551
o TS2611 (718.2) o EQ746
o TS2612 (861.8) o EQ968
o TS2613 (890.8) o EQ1023
o UDC178 o
o UDC179 o
o UDC180 o
o UDC181 o
[ EQ58 ] C1 ENERGY= 396.8 kJ/mol ( -232.0975281 Hartree)
Energy+ZPE= 380.9 kJ/mol ZPE= 0.0947040
CONNECTIONS:
o TS1803 (720.4) o EQ38
o TS2614 (396.8) o EQ58
o TS2615 (631.5) o EQ73
o TS2616 (525.2) o EQ168
o TS2617 (526.4) o EQ178
o TS2618 (841.7) o EQ178
o TS2619 (664.7) o EQ537
o TS2620 (635.3) o EQ540
o TS2621 (663.0) o EQ551
o TS2622 (685.6) o EQ596
o TS2623 (1160.8) o DDC286
o UDC182 o
o UDC183 o
o UDC184 o
o UDC185 o
[ EQ59 ] Cs ENERGY= 400.4 kJ/mol ( -232.0961233 Hartree)
Energy+ZPE= 384.0 kJ/mol ZPE= 0.0945068
CONNECTIONS:
o TS1111 (943.8) o EQ22
o TS2062 (628.6) o EQ45
o TS2624 (405.1) o EQ59
o TS2625 (775.2) o EQ59
o TS2626 (857.9) o EQ59
o TS2627 (862.0) o EQ59
o TS2628 (886.8) o EQ62
o TS2629 (749.3) o EQ67
o TS2630 (691.2) o EQ75
o TS2631 (781.8) o EQ75
o TS2632 (878.3) o EQ75
o TS2633 (885.6) o EQ75
o TS2634 (669.9) o EQ80
o TS2635 (813.8) o EQ80
o TS2636 (862.0) o EQ80
o TS2637 (787.3) o EQ103
o TS2638 (837.8) o EQ176
o TS2639 (861.6) o EQ192
o TS2640 (861.6) o EQ192
o TS2641 (536.9) o EQ225
o TS2642 (535.7) o EQ227
o TS2643 (905.1) o EQ243
o TS2644 (1057.7) o EQ283
o TS2645 (880.0) o EQ300
o TS2646 (887.4) o EQ353
o TS2647 (890.2) o EQ354
o TS2648 (730.7) o EQ381
o TS2649 (877.1) o EQ384
o TS2650 (696.3) o EQ400
o TS2651 (823.3) o EQ400
o TS2652 (855.6) o EQ400
o TS2653 (580.7) o EQ405
o TS2654 (580.8) o EQ409
o TS2655 (629.8) o EQ419
o TS2656 (875.8) o EQ421
o TS2657 (590.7) o EQ428
o TS2658 (602.7) o EQ487
o TS2659 (605.5) o EQ497
o TS2660 (662.8) o EQ497
o TS2661 (628.3) o EQ581
o TS2662 (628.3) o EQ581
o TS2663 (813.1) o EQ592
o TS2664 (682.5) o EQ628
o TS2665 (716.4) o EQ628
o TS2666 (699.7) o EQ643
o TS2667 (985.3) o EQ702
o TS2668 (1033.3) o EQ845
o TS2669 (1104.8) o EQ845
o TS2670 (1016.7) o EQ849
o TS2671 (867.7) o EQ991
o TS2672 (867.8) o EQ1028
o TS2673 (825.1) o EQ1093
o TS2674 (848.8) o EQ1188
o TS2675 (852.0) o EQ1193
o TS2676 (860.4) o EQ1193
o TS2677 (856.2) o EQ1196
o TS2678 (864.2) o EQ1196
o TS2679 (857.2) o EQ1199
o TS2680 (855.5) o EQ1303
o TS2681 (855.5) o EQ1303
o TS2682 (861.4) o EQ1303
o TS2683 (955.3) o EQ1480
o TS2684 (774.8) o DDC287
o TS2685 (867.8) o DDC288
o TS2686 (879.7) o DDC289
o TS2687 (956.6) o DDC290
o TS2688 (1034.9) o DDC291
o TS2689 (1064.5) o DDC292
o UDC186 o
o UDC187 o
o UDC188 o
[ EQ60 ] C1 ENERGY= 402.5 kJ/mol ( -232.0953425 Hartree)
Energy+ZPE= 392.5 kJ/mol ZPE= 0.0969445
CONNECTIONS:
o TS232 (779.4) o EQ5
o TS328 (946.9) o EQ6
o TS600 (875.8) o EQ11
o TS601 (944.0) o EQ11
o TS716 (650.4) o EQ12
o TS1560 (826.7) o EQ32
o TS1561 (895.5) o EQ32
o TS1601 (766.5) o EQ34
o TS2195 (541.3) o EQ48
o TS2196 (609.6) o EQ48
o TS2197 (685.1) o EQ48
o TS2435 (451.5) o EQ52
o TS2436 (790.5) o EQ52
o TS2474 (633.2) o EQ54
o TS2475 (776.3) o EQ54
o TS2690 (776.0) o EQ60
o TS2691 (954.6) o EQ60
o TS2692 (602.9) o EQ69
o TS2693 (802.8) o EQ69
o TS2694 (573.6) o EQ89
o TS2695 (853.6) o EQ89
o TS2696 (777.4) o EQ96
o TS2697 (718.5) o EQ122
o TS2698 (785.4) o EQ122
o TS2699 (799.5) o EQ122
o TS2700 (475.2) o EQ125
o TS2701 (501.6) o EQ127
o TS2702 (528.3) o EQ191
o TS2703 (666.8) o EQ191
o TS2704 (686.0) o EQ197
o TS2705 (741.9) o EQ197
o TS2706 (717.5) o EQ198
o TS2707 (556.2) o EQ229
o TS2708 (807.7) o EQ229
o TS2709 (609.3) o EQ335
o TS2710 (747.9) o EQ350
o TS2711 (733.3) o EQ373
o TS2712 (830.4) o EQ380
o TS2713 (821.8) o EQ398
o TS2714 (689.3) o EQ464
o TS2715 (700.2) o EQ464
o TS2716 (933.7) o EQ474
o TS2717 (950.8) o EQ474
o TS2718 (706.6) o EQ558
o TS2719 (1079.4) o EQ572
o TS2720 (675.8) o EQ601
o TS2721 (648.1) o EQ615
o TS2722 (652.6) o EQ631
o TS2723 (660.1) o EQ674
o TS2724 (749.8) o EQ690
o TS2725 (706.4) o EQ696
o TS2726 (706.4) o EQ696
o TS2727 (994.4) o EQ711
o TS2728 (787.9) o EQ714
o TS2729 (767.1) o EQ856
o TS2730 (769.0) o EQ856
o TS2731 (779.1) o EQ900
o TS2732 (1027.3) o EQ1068
o TS2733 (1197.1) o EQ1121
o TS2734 (931.3) o EQ1317
o TS2735 (868.9) o EQ1351
o TS2736 (879.0) o EQ1406
o TS2737 (907.4) o EQ1406
o TS2738 (938.9) o EQ1528
o TS2739 (936.3) o EQ1533
o TS2740 (948.0) o EQ1534
o TS2741 (954.1) o EQ1534
o TS2742 (936.0) o EQ1536
o TS2743 (764.9) o DDC293
o TS2744 (802.9) o DDC294
o TS2745 (860.8) o DDC295
o TS2746 (875.9) o DDC296
o UDC189 o
o UDC190 o
o UDC191 o
o UDC192 o
o UDC193 o
o UDC194 o
[ EQ61 ] Cs ENERGY= 402.7 kJ/mol ( -232.0952781 Hartree)
Energy+ZPE= 386.1 kJ/mol ZPE= 0.0944386
CONNECTIONS:
o TS1255 (619.6) o EQ25
o TS1256 (782.7) o EQ25
o TS1692 (624.5) o EQ35
o TS1751 (740.6) o EQ36
o TS2008 (645.0) o EQ44
o TS2304 (645.3) o EQ49
o TS2456 (614.6) o EQ53
o TS2747 (428.3) o EQ63
o TS2748 (682.0) o EQ88
o TS2749 (706.7) o EQ93
o TS2750 (628.8) o EQ102
o TS2751 (825.3) o EQ129
o TS2752 (751.0) o EQ130
o TS2753 (712.6) o EQ163
o TS2754 (699.8) o EQ170
o TS2755 (823.2) o EQ171
o TS2756 (665.0) o EQ205
o TS2757 (575.7) o EQ251
o TS2758 (559.1) o EQ257
o TS2759 (586.7) o EQ258
o TS2760 (888.4) o EQ272
o TS2761 (681.7) o EQ319
o TS2762 (878.1) o EQ328
o TS2763 (657.6) o EQ349
o TS2764 (790.0) o EQ398
o TS2765 (658.3) o EQ530
o TS2766 (644.6) o EQ531
o TS2767 (668.2) o EQ531
o TS2768 (1077.6) o EQ627
o TS2769 (824.4) o EQ633
o TS2770 (682.5) o EQ641
o TS2771 (686.3) o EQ669
o TS2772 (718.3) o EQ776
o TS2773 (720.4) o EQ776
o TS2774 (900.7) o EQ1473
o TS2775 (900.9) o EQ1473
o TS2776 (809.1) o DDC297
o TS2777 (901.7) o DDC298
o TS2778 (989.3) o DDC299
o UDC195 o
o UDC196 o
[ EQ62 ] Cs ENERGY= 405.5 kJ/mol ( -232.0942125 Hartree)
Energy+ZPE= 393.3 kJ/mol ZPE= 0.0960996
CONNECTIONS:
o TS515 (582.3) o EQ10
o TS516 (770.0) o EQ10
o TS925 (615.9) o EQ14
o TS926 (672.9) o EQ14
o TS1051 (766.8) o EQ21
o TS1158 (701.9) o EQ23
o TS1841 (776.1) o EQ40
o TS2628 (886.8) o EQ59
o TS2779 (655.9) o EQ62
o TS2780 (783.9) o EQ120
o TS2781 (851.7) o EQ120
o TS2782 (838.4) o EQ242
o TS2783 (903.5) o EQ266
o TS2784 (826.0) o EQ303
o TS2785 (854.9) o EQ327
o TS2786 (577.6) o EQ354
o TS2787 (747.2) o EQ367
o TS2788 (746.7) o EQ368
o TS2789 (808.6) o EQ398
o TS2790 (966.3) o EQ442
o TS2791 (615.4) o EQ486
o TS2792 (660.2) o EQ486
o TS2793 (611.2) o EQ505
o TS2794 (613.1) o EQ505
o TS2795 (652.6) o EQ505
o TS2796 (697.7) o EQ591
o TS2797 (954.6) o EQ591
o TS2798 (723.9) o EQ599
o TS2799 (733.7) o EQ622
o TS2800 (698.7) o EQ624
o TS2801 (652.4) o EQ629
o TS2802 (652.4) o EQ629
o TS2803 (686.7) o EQ646
o TS2804 (936.0) o EQ647
o TS2805 (666.5) o EQ648
o TS2806 (826.5) o EQ654
o TS2807 (730.9) o EQ657
o TS2808 (705.2) o EQ684
o TS2809 (1026.1) o EQ777
o TS2810 (949.3) o EQ778
o TS2811 (848.6) o EQ819
o TS2812 (872.4) o EQ819
o TS2813 (804.6) o EQ882
o TS2814 (807.6) o EQ882
o TS2815 (922.0) o EQ1189
o TS2816 (923.1) o EQ1343
o TS2817 (914.2) o EQ1492
o TS2818 (921.9) o EQ1492
o TS2819 (972.9) o EQ1549
o TS2820 (831.0) o DDC300
o UDC197 o
o UDC198 o
o UDC199 o
[ EQ63 ] Cs ENERGY= 408.2 kJ/mol ( -232.0931846 Hartree)
Energy+ZPE= 391.5 kJ/mol ZPE= 0.0943710
CONNECTIONS:
o TS128 (670.8) o EQ3
o TS171 (669.8) o EQ4
o TS1257 (619.2) o EQ25
o TS1289 (690.9) o EQ26
o TS1693 (738.9) o EQ35
o TS1752 (719.0) o EQ36
o TS1753 (739.6) o EQ36
o TS1911 (617.1) o EQ41
o TS1941 (628.8) o EQ42
o TS2457 (622.6) o EQ53
o TS2747 (428.3) o EQ61
o TS2821 (590.7) o EQ63
o TS2822 (760.2) o EQ67
o TS2823 (681.5) o EQ94
o TS2824 (790.5) o EQ94
o TS2825 (650.1) o EQ205
o TS2826 (654.9) o EQ205
o TS2827 (693.4) o EQ205
o TS2828 (735.9) o EQ205
o TS2829 (780.6) o EQ205
o TS2830 (647.1) o EQ221
o TS2831 (561.3) o EQ251
o TS2832 (558.9) o EQ256
o TS2833 (561.6) o EQ256
o TS2834 (906.5) o EQ257
o TS2835 (567.4) o EQ272
o TS2836 (595.7) o EQ292
o TS2837 (716.0) o EQ342
o TS2838 (858.7) o EQ342
o TS2839 (665.6) o EQ398
o TS2840 (717.8) o EQ441
o TS2841 (968.7) o EQ501
o TS2842 (675.5) o EQ580
o TS2843 (683.7) o EQ580
o TS2844 (690.6) o EQ668
o TS2845 (867.9) o EQ688
o TS2846 (743.8) o EQ761
o TS2847 (751.3) o DDC301
o TS2848 (813.8) o DDC302
o TS2849 (828.6) o DDC303
o TS2850 (925.4) o DDC304
o UDC200 o
o UDC201 o
[ EQ64 ] C1 ENERGY= 410.4 kJ/mol ( -232.0923284 Hartree)
Energy+ZPE= 402.7 kJ/mol ZPE= 0.0977956
CONNECTIONS:
o TS829 (515.8) o EQ13
o TS1491 (561.3) o EQ31
o TS2437 (638.4) o EQ52
o TS2438 (650.4) o EQ52
o TS2476 (659.8) o EQ54
o TS2851 (413.6) o EQ64
o TS2852 (485.9) o EQ89
o TS2853 (488.0) o EQ89
o TS2854 (882.0) o EQ89
o TS2855 (629.8) o EQ109
o TS2856 (840.3) o EQ118
o TS2857 (1102.9) o EQ118
o TS2858 (808.3) o EQ123
o TS2859 (831.2) o EQ128
o TS2860 (876.3) o EQ233
o TS2861 (976.2) o EQ246
o TS2862 (697.1) o EQ368
o TS2863 (973.7) o EQ375
o TS2864 (873.0) o EQ380
o TS2865 (765.8) o EQ390
o TS2866 (849.8) o EQ390
o TS2867 (695.6) o EQ454
o TS2868 (700.0) o EQ454
o TS2869 (655.8) o EQ464
o TS2870 (701.8) o EQ464
o TS2871 (869.9) o EQ464
o TS2872 (703.3) o EQ707
o TS2873 (778.2) o EQ814
o TS2874 (932.3) o EQ823
o TS2875 (848.8) o EQ1232
o TS2876 (861.2) o EQ1276
o TS2877 (902.4) o EQ1347
o TS2878 (892.6) o EQ1437
o TS2879 (895.5) o EQ1445
o TS2880 (934.7) o EQ1452
o TS2881 (783.1) o DDC305
o TS2882 (804.5) o DDC306
o UDC202 o
o UDC203 o
o UDC204 o
o UDC205 o
[ EQ65 ] Cs ENERGY= 410.9 kJ/mol ( -232.0921244 Hartree)
Energy+ZPE= 399.1 kJ/mol ZPE= 0.0962504
CONNECTIONS:
o TS30 (546.5) o EQ1
o TS31 (553.9) o EQ1
o TS32 (641.4) o EQ1
o TS33 (641.4) o EQ1
o TS34 (711.6) o EQ1
o TS830 (716.6) o EQ13
o TS1052 (681.3) o EQ21
o TS1290 (661.9) o EQ26
o TS1602 (694.4) o EQ34
o TS1603 (791.8) o EQ34
o TS2883 (558.3) o EQ65
o TS2884 (674.9) o EQ65
o TS2885 (636.1) o EQ66
o TS2886 (747.9) o EQ70
o TS2887 (743.4) o EQ94
o TS2888 (778.4) o EQ107
o TS2889 (596.7) o EQ108
o TS2890 (685.7) o EQ198
o TS2891 (698.6) o EQ204
o TS2892 (720.1) o EQ205
o TS2893 (703.3) o EQ312
o TS2894 (685.8) o EQ313
o TS2895 (712.2) o EQ451
o TS2896 (828.0) o EQ493
o TS2897 (624.6) o EQ499
o TS2898 (705.0) o EQ550
o TS2899 (794.9) o EQ553
o TS2900 (723.9) o EQ725
o TS2901 (729.3) o EQ754
o TS2902 (790.1) o EQ773
o TS2903 (714.2) o EQ779
o TS2904 (724.0) o EQ798
o TS2905 (868.0) o EQ847
o TS2906 (854.6) o EQ907
o TS2907 (1027.4) o EQ1543
o TS2908 (868.2) o DDC307
o UDC206 o
o UDC207 o
o UDC208 o
[ EQ66 ] Cs ENERGY= 411.6 kJ/mol ( -232.0918837 Hartree)
Energy+ZPE= 399.6 kJ/mol ZPE= 0.0961533
CONNECTIONS:
o TS831 (507.7) o EQ13
o TS832 (653.6) o EQ13
o TS2198 (890.9) o EQ48
o TS2477 (594.3) o EQ54
o TS2885 (636.1) o EQ65
o TS2909 (849.8) o EQ66
o TS2910 (868.3) o EQ66
o TS2911 (925.6) o EQ68
o TS2912 (468.8) o EQ69
o TS2913 (724.5) o EQ69
o TS2914 (838.9) o EQ93
o TS2915 (663.0) o EQ102
o TS2916 (736.2) o EQ102
o TS2917 (789.8) o EQ102
o TS2918 (937.8) o EQ126
o TS2919 (803.7) o EQ128
o TS2920 (694.3) o EQ148
o TS2921 (701.7) o EQ148
o TS2922 (878.2) o EQ148
o TS2923 (886.8) o EQ197
o TS2924 (822.2) o EQ224
o TS2925 (765.9) o EQ233
o TS2926 (605.3) o EQ263
o TS2927 (797.7) o EQ283
o TS2928 (720.5) o EQ300
o TS2929 (936.1) o EQ395
o TS2930 (599.4) o EQ401
o TS2931 (646.8) o EQ408
o TS2932 (969.9) o EQ408
o TS2933 (620.4) o EQ443
o TS2934 (766.6) o EQ443
o TS2935 (844.1) o EQ443
o TS2936 (862.2) o EQ473
o TS2937 (705.0) o EQ555
o TS2938 (683.1) o EQ629
o TS2939 (887.0) o EQ653
o TS2940 (680.1) o EQ654
o TS2941 (733.2) o EQ777
o TS2942 (911.2) o EQ795
o TS2943 (765.6) o EQ856
o TS2944 (791.0) o EQ965
o TS2945 (1009.4) o EQ972
o TS2946 (1027.1) o EQ972
o TS2947 (979.6) o EQ1256
o TS2948 (882.5) o EQ1289
o TS2949 (874.9) o EQ1383
o TS2950 (886.5) o EQ1383
o TS2951 (892.6) o EQ1395
o TS2952 (898.6) o EQ1400
o TS2953 (880.4) o EQ1406
o TS2954 (964.9) o EQ1478
o TS2955 (841.5) o DDC308
o UDC209 o
o UDC210 o
o UDC211 o
o UDC212 o
o UDC213 o
[ EQ67 ] Cs ENERGY= 411.8 kJ/mol ( -232.0918061 Hartree)
Energy+ZPE= 394.1 kJ/mol ZPE= 0.0940030
CONNECTIONS:
o TS833 (618.9) o EQ13
o TS1112 (685.3) o EQ22
o TS1113 (728.2) o EQ22
o TS1114 (846.9) o EQ22
o TS1115 (921.1) o EQ22
o TS1116 (933.3) o EQ22
o TS1461 (702.9) o EQ30
o TS1462 (726.5) o EQ30
o TS1463 (844.8) o EQ30
o TS2063 (884.8) o EQ45
o TS2629 (749.3) o EQ59
o TS2822 (760.2) o EQ63
o TS2956 (416.5) o EQ67
o TS2957 (584.2) o EQ67
o TS2958 (584.7) o EQ67
o TS2959 (637.1) o EQ67
o TS2960 (790.8) o EQ67
o TS2961 (789.6) o EQ78
o TS2962 (830.7) o EQ100
o TS2963 (621.2) o EQ131
o TS2964 (783.6) o EQ131
o TS2965 (616.8) o EQ140
o TS2966 (740.5) o EQ230
o TS2967 (743.6) o EQ230
o TS2968 (738.3) o EQ232
o TS2969 (760.4) o EQ232
o TS2970 (773.5) o EQ237
o TS2971 (854.4) o EQ244
o TS2972 (613.3) o EQ258
o TS2973 (735.5) o EQ271
o TS2974 (571.5) o EQ394
o TS2975 (596.9) o EQ394
o TS2976 (599.1) o EQ394
o TS2977 (727.4) o EQ421
o TS2978 (955.3) o EQ421
o TS2979 (728.2) o EQ446
o TS2980 (856.6) o EQ462
o TS2981 (936.2) o EQ582
o TS2982 (878.4) o EQ744
o TS2983 (701.0) o EQ761
o TS2984 (701.5) o EQ761
o TS2985 (973.2) o EQ1023
o TS2986 (963.1) o EQ1030
o TS2987 (902.5) o EQ1357
o TS2988 (904.6) o EQ1360
o TS2989 (914.2) o EQ1421
o TS2990 (909.4) o EQ1428
o TS2991 (678.2) o DDC309
o TS2992 (792.2) o DDC310
o TS2993 (829.7) o DDC311
o UDC214 o
o UDC215 o
o UDC216 o
o UDC217 o
[ EQ68 ] C1 ENERGY= 412.2 kJ/mol ( -232.0916415 Hartree)
Energy+ZPE= 399.2 kJ/mol ZPE= 0.0958038
CONNECTIONS:
o TS35 (472.1) o EQ1
o TS84 (578.8) o EQ2
o TS329 (713.1) o EQ6
o TS1258 (499.8) o EQ25
o TS2911 (925.6) o EQ66
o TS2994 (413.7) o EQ68
o TS2995 (883.6) o EQ93
o TS2996 (688.8) o EQ101
o TS2997 (725.3) o EQ102
o TS2998 (873.9) o EQ102
o TS2999 (876.9) o EQ102
o TS3000 (546.9) o EQ112
o TS3001 (667.7) o EQ114
o TS3002 (715.4) o EQ148
o TS3003 (869.2) o EQ148
o TS3004 (760.0) o EQ249
o TS3005 (790.9) o EQ249
o TS3006 (1087.6) o EQ249
o TS3007 (744.1) o EQ283
o TS3008 (551.4) o EQ308
o TS3009 (914.8) o EQ401
o TS3010 (929.2) o EQ401
o TS3011 (603.4) o EQ427
o TS3012 (696.9) o EQ427
o TS3013 (739.6) o EQ443
o TS3014 (648.4) o EQ451
o TS3015 (998.5) o EQ629
o TS3016 (776.2) o EQ840
o TS3017 (778.1) o EQ840
o TS3018 (772.2) o EQ841
o TS3019 (772.3) o EQ841
o TS3020 (803.8) o EQ996
o TS3021 (852.6) o EQ1086
o TS3022 (864.4) o EQ1356
o TS3023 (917.4) o EQ1481
o TS3024 (908.9) o EQ1482
o TS3025 (912.0) o EQ1482
o TS3026 (891.2) o DDC312
o TS3027 (896.6) o DDC313
o TS3028 (986.2) o DDC314
o UDC218 o
o UDC219 o
[ EQ69 ] C1 ENERGY= 414.8 kJ/mol ( -232.0906572 Hartree)
Energy+ZPE= 406.9 kJ/mol ZPE= 0.0977446
CONNECTIONS:
o TS927 (934.1) o EQ14
o TS1291 (547.1) o EQ26
o TS2357 (965.7) o EQ50
o TS2692 (602.9) o EQ60
o TS2693 (802.8) o EQ60
o TS2912 (468.8) o EQ66
o TS2913 (724.5) o EQ66
o TS3029 (436.9) o EQ69
o TS3030 (921.4) o EQ69
o TS3031 (1012.4) o EQ69
o TS3032 (545.6) o EQ71
o TS3033 (470.1) o EQ93
o TS3034 (714.7) o EQ93
o TS3035 (835.4) o EQ93
o TS3036 (845.2) o EQ113
o TS3037 (825.3) o EQ119
o TS3038 (805.2) o EQ148
o TS3039 (588.8) o EQ338
o TS3040 (800.0) o EQ338
o TS3041 (842.3) o EQ410
o TS3042 (913.2) o EQ410
o TS3043 (690.7) o EQ427
o TS3044 (716.7) o EQ427
o TS3045 (928.4) o EQ521
o TS3046 (828.4) o EQ550
o TS3047 (658.3) o EQ557
o TS3048 (662.3) o EQ557
o TS3049 (687.2) o EQ584
o TS3050 (811.9) o EQ592
o TS3051 (743.5) o EQ726
o TS3052 (749.2) o EQ726
o TS3053 (692.0) o EQ748
o TS3054 (816.8) o EQ781
o TS3055 (728.0) o EQ784
o TS3056 (747.2) o EQ784
o TS3057 (742.6) o EQ786
o TS3058 (743.0) o EQ786
o TS3059 (878.2) o EQ1108
o TS3060 (854.0) o EQ1289
o TS3061 (876.6) o EQ1408
o TS3062 (901.8) o EQ1408
o TS3063 (906.7) o EQ1460
o TS3064 (904.9) o EQ1480
o TS3065 (908.5) o EQ1480
o TS3066 (931.4) o EQ1488
o TS3067 (772.3) o DDC315
o TS3068 (778.6) o DDC316
o TS3069 (831.7) o DDC317
o TS3070 (831.7) o DDC318
o TS3071 (982.0) o DDC319
o UDC220 o
o UDC221 o
o UDC222 o
o UDC223 o
o UDC224 o
[ EQ70 ] Cs ENERGY= 418.0 kJ/mol ( -232.0894209 Hartree)
Energy+ZPE= 402.9 kJ/mol ZPE= 0.0950049
CONNECTIONS:
o TS717 (872.6) o EQ12
o TS1053 (765.3) o EQ21
o TS1562 (883.8) o EQ32
o TS1563 (888.9) o EQ32
o TS2886 (747.9) o EQ65
o TS3072 (529.4) o EQ70
o TS3073 (536.1) o EQ70
o TS3074 (697.3) o EQ70
o TS3075 (700.2) o EQ70
o TS3076 (792.2) o EQ70
o TS3077 (460.0) o EQ98
o TS3078 (523.1) o EQ98
o TS3079 (793.8) o EQ98
o TS3080 (799.4) o EQ98
o TS3081 (567.7) o EQ121
o TS3082 (691.7) o EQ122
o TS3083 (681.4) o EQ129
o TS3084 (688.6) o EQ130
o TS3085 (792.1) o EQ148
o TS3086 (691.2) o EQ156
o TS3087 (674.4) o EQ159
o TS3088 (696.4) o EQ180
o TS3089 (693.6) o EQ181
o TS3090 (1041.0) o EQ181
o TS3091 (697.8) o EQ183
o TS3092 (665.7) o EQ198
o TS3093 (512.1) o EQ203
o TS3094 (784.3) o EQ204
o TS3095 (744.3) o EQ229
o TS3096 (737.3) o EQ234
o TS3097 (662.6) o EQ302
o TS3098 (751.3) o EQ302
o TS3099 (752.4) o EQ302
o TS3100 (662.1) o EQ303
o TS3101 (889.0) o EQ397
o TS3102 (828.5) o EQ544
o TS3103 (891.0) o EQ555
o TS3104 (651.8) o EQ602
o TS3105 (767.7) o EQ602
o TS3106 (793.5) o EQ602
o TS3107 (661.9) o EQ690
o TS3108 (661.1) o EQ691
o TS3109 (668.5) o EQ705
o TS3110 (694.5) o EQ751
o TS3111 (696.3) o EQ756
o TS3112 (791.2) o EQ953
o TS3113 (1044.0) o EQ1060
o TS3114 (1045.3) o EQ1081
o TS3115 (1047.0) o EQ1089
o TS3116 (1042.9) o EQ1136
o TS3117 (1050.0) o EQ1151
o TS3118 (857.7) o EQ1321
o TS3119 (861.4) o EQ1321
o TS3120 (1028.8) o EQ1321
o TS3121 (863.4) o EQ1340
o TS3122 (866.0) o EQ1340
o TS3123 (861.9) o EQ1341
o TS3124 (865.6) o EQ1341
o TS3125 (867.7) o EQ1341
o TS3126 (867.7) o EQ1341
o TS3127 (873.7) o EQ1369
o TS3128 (1005.3) o EQ1582
o TS3129 (1028.9) o EQ1617
o TS3130 (1037.8) o EQ1620
o TS3131 (713.1) o DDC320
o TS3132 (730.0) o DDC321
o TS3133 (855.1) o DDC322
o TS3134 (860.9) o DDC323
o TS3135 (925.9) o DDC324
o TS3136 (1074.9) o DDC325
o UDC225 o
o UDC226 o
o UDC227 o
o UDC228 o
o UDC229 o
[ EQ71 ] C2v ENERGY= 420.4 kJ/mol ( -232.0885139 Hartree)
Energy+ZPE= 410.3 kJ/mol ZPE= 0.0968846
CONNECTIONS:
o TS517 (655.8) o EQ10
o TS518 (779.9) o EQ10
o TS718 (734.1) o EQ12
o TS1492 (662.4) o EQ31
o TS1604 (692.0) o EQ34
o TS1842 (566.6) o EQ40
o TS3032 (545.6) o EQ69
o TS3137 (660.8) o EQ125
o TS3138 (735.0) o EQ133
o TS3139 (749.1) o EQ148
o TS3140 (740.4) o EQ221
o TS3141 (591.4) o EQ261
o TS3142 (585.4) o EQ263
o TS3143 (956.9) o EQ347
o TS3144 (568.1) o EQ349
o TS3145 (570.4) o EQ349
o TS3146 (798.6) o EQ380
o TS3147 (901.8) o EQ410
o TS3148 (655.7) o EQ494
o TS3149 (639.4) o EQ521
o TS3150 (794.7) o EQ610
o TS3151 (802.3) o EQ610
o TS3152 (828.9) o EQ861
o TS3153 (1155.9) o EQ1246
o TS3154 (880.0) o EQ1259
o TS3155 (966.6) o EQ1520
o TS3156 (941.3) o EQ1529
o TS3157 (969.3) o EQ1531
o TS3158 (788.8) o DDC326
o TS3159 (811.9) o DDC327
o TS3160 (864.0) o DDC328
o TS3161 (927.5) o DDC329
o UDC230 o
o UDC231 o
o UDC232 o
[ EQ72 ] C1 ENERGY= 421.3 kJ/mol ( -232.0881669 Hartree)
Energy+ZPE= 405.8 kJ/mol ZPE= 0.0948281
CONNECTIONS:
o TS3162 (437.7) o EQ78
o TS3163 (759.8) o EQ78
o TS3164 (889.5) o EQ78
o TS3165 (713.8) o EQ169
o TS3166 (867.1) o DDC330
o UDC233 o
[ EQ73 ] Cs ENERGY= 421.3 kJ/mol ( -232.0881625 Hartree)
Energy+ZPE= 405.6 kJ/mol ZPE= 0.0947789
CONNECTIONS:
o TS129 (705.0) o EQ3
o TS1694 (924.5) o EQ35
o TS2615 (631.5) o EQ58
o TS3167 (421.6) o EQ73
o TS3168 (764.8) o EQ78
o TS3169 (784.3) o EQ123
o TS3170 (689.3) o EQ168
o TS3171 (755.1) o EQ177
o TS3172 (787.2) o EQ177
o TS3173 (760.8) o EQ178
o TS3174 (771.6) o EQ178
o TS3175 (777.5) o EQ178
o TS3176 (683.4) o EQ184
o TS3177 (691.0) o EQ237
o TS3178 (710.3) o EQ278
o TS3179 (672.1) o EQ446
o TS3180 (786.2) o EQ468
o TS3181 (780.2) o EQ535
o TS3182 (632.8) o EQ549
o TS3183 (747.3) o EQ827
o TS3184 (769.6) o EQ872
o TS3185 (794.9) o DDC331
o TS3186 (804.9) o DDC332
o TS3187 (806.1) o DDC333
o TS3188 (923.1) o DDC334
o UDC234 o
[ EQ74 ] Cs ENERGY= 421.8 kJ/mol ( -232.0879822 Hartree)
Energy+ZPE= 408.7 kJ/mol ZPE= 0.0957704
CONNECTIONS:
o TS233 (646.6) o EQ5
o TS234 (677.3) o EQ5
o TS235 (677.4) o EQ5
o TS330 (624.4) o EQ6
o TS602 (578.4) o EQ11
o TS603 (648.8) o EQ11
o TS604 (670.5) o EQ11
o TS605 (671.1) o EQ11
o TS606 (865.0) o EQ11
o TS928 (691.8) o EQ14
o TS1159 (692.4) o EQ23
o TS1605 (731.9) o EQ34
o TS1976 (1120.6) o EQ43
o TS3189 (797.1) o EQ76
o TS3190 (724.7) o EQ81
o TS3191 (894.1) o EQ123
o TS3192 (850.7) o EQ157
o TS3193 (794.2) o EQ171
o TS3194 (752.5) o EQ197
o TS3195 (854.5) o EQ197
o TS3196 (868.4) o EQ220
o TS3197 (874.0) o EQ220
o TS3198 (905.3) o EQ240
o TS3199 (1097.2) o EQ240
o TS3200 (676.8) o EQ298
o TS3201 (624.3) o EQ545
o TS3202 (623.3) o EQ552
o TS3203 (673.6) o EQ552
o TS3204 (693.2) o EQ573
o TS3205 (770.0) o EQ580
o TS3206 (768.1) o EQ593
o TS3207 (705.8) o EQ595
o TS3208 (715.5) o EQ598
o TS3209 (719.5) o EQ601
o TS3210 (733.7) o EQ622
o TS3211 (733.7) o EQ622
o TS3212 (662.1) o EQ627
o TS3213 (683.0) o EQ634
o TS3214 (1015.6) o EQ667
o TS3215 (692.4) o EQ689
o TS3216 (695.9) o EQ753
o TS3217 (737.9) o EQ815
o TS3218 (795.4) o EQ904
o TS3219 (1071.9) o EQ1014
o TS3220 (939.2) o EQ1214
o TS3221 (997.2) o EQ1245
o TS3222 (909.2) o EQ1368
o TS3223 (911.4) o EQ1368
o TS3224 (984.0) o EQ1542
o TS3225 (1002.6) o EQ1583
o TS3226 (1119.0) o EQ1625
o TS3227 (740.6) o DDC335
o TS3228 (814.4) o DDC336
o TS3229 (815.4) o DDC337
o TS3230 (838.7) o DDC338
o TS3231 (851.0) o DDC339
o TS3232 (1183.8) o DDC340
o UDC235 o
o UDC236 o
o UDC237 o
[ EQ75 ] C1 ENERGY= 422.4 kJ/mol ( -232.0877512 Hartree)
Energy+ZPE= 404.7 kJ/mol ZPE= 0.0940163
CONNECTIONS:
o TS719 (765.0) o EQ12
o TS1606 (853.3) o EQ34
o TS2543 (761.0) o EQ55
o TS2544 (771.2) o EQ55
o TS2630 (691.2) o EQ59
o TS2631 (781.8) o EQ59
o TS2632 (878.3) o EQ59
o TS2633 (885.6) o EQ59
o TS3233 (430.1) o EQ75
o TS3234 (614.9) o EQ75
o TS3235 (617.0) o EQ75
o TS3236 (763.8) o EQ75
o TS3237 (793.2) o EQ75
o TS3238 (796.7) o EQ75
o TS3239 (839.0) o EQ75
o TS3240 (891.5) o EQ75
o TS3241 (891.7) o EQ75
o TS3242 (893.3) o EQ75
o TS3243 (799.6) o EQ80
o TS3244 (873.9) o EQ80
o TS3245 (649.7) o EQ90
o TS3246 (652.2) o EQ92
o TS3247 (848.7) o EQ99
o TS3248 (815.5) o EQ111
o TS3249 (918.4) o EQ111
o TS3250 (855.0) o EQ132
o TS3251 (999.5) o EQ160
o TS3252 (539.8) o EQ192
o TS3253 (537.1) o EQ193
o TS3254 (800.9) o EQ193
o TS3255 (547.2) o EQ202
o TS3256 (550.7) o EQ202
o TS3257 (871.4) o EQ225
o TS3258 (899.1) o EQ225
o TS3259 (871.8) o EQ267
o TS3260 (843.2) o EQ280
o TS3261 (934.5) o EQ280
o TS3262 (943.3) o EQ280
o TS3263 (893.7) o EQ298
o TS3264 (906.8) o EQ299
o TS3265 (894.8) o EQ305
o TS3266 (606.7) o EQ371
o TS3267 (914.3) o EQ390
o TS3268 (968.5) o EQ390
o TS3269 (850.3) o EQ396
o TS3270 (852.9) o EQ413
o TS3271 (584.6) o EQ433
o TS3272 (639.2) o EQ433
o TS3273 (703.5) o EQ445
o TS3274 (599.5) o EQ458
o TS3275 (638.6) o EQ458
o TS3276 (640.7) o EQ460
o TS3277 (846.5) o EQ460
o TS3278 (624.0) o EQ558
o TS3279 (628.3) o EQ579
o TS3280 (682.2) o EQ579
o TS3281 (709.6) o EQ621
o TS3282 (693.5) o EQ625
o TS3283 (696.6) o EQ625
o TS3284 (696.6) o EQ625
o TS3285 (690.5) o EQ634
o TS3286 (696.5) o EQ634
o TS3287 (951.0) o EQ639
o TS3288 (718.6) o EQ671
o TS3289 (905.8) o EQ671
o TS3290 (977.0) o EQ714
o TS3291 (728.1) o EQ749
o TS3292 (727.3) o EQ759
o TS3293 (827.0) o EQ763
o TS3294 (848.5) o EQ767
o TS3295 (891.8) o EQ875
o TS3296 (1057.6) o EQ966
o TS3297 (831.2) o EQ1010
o TS3298 (896.9) o EQ1023
o TS3299 (866.2) o EQ1058
o TS3300 (1001.5) o EQ1143
o TS3301 (901.1) o EQ1336
o TS3302 (868.8) o EQ1337
o TS3303 (898.7) o EQ1453
o TS3304 (947.9) o EQ1542
o TS3305 (821.7) o DDC341
o TS3306 (882.6) o DDC342
o TS3307 (883.0) o DDC343
o TS3308 (885.0) o DDC344
o UDC238 o
o UDC239 o
o UDC240 o
o UDC241 o
o UDC242 o
[ EQ76 ] Cs ENERGY= 422.5 kJ/mol ( -232.0877370 Hartree)
Energy+ZPE= 409.4 kJ/mol ZPE= 0.0957460
CONNECTIONS:
o TS455 (655.9) o EQ9
o TS456 (675.4) o EQ9
o TS457 (933.6) o EQ9
o TS834 (584.7) o EQ13
o TS835 (597.6) o EQ13
o TS836 (641.2) o EQ13
o TS837 (652.3) o EQ13
o TS838 (680.4) o EQ13
o TS839 (928.3) o EQ13
o TS840 (939.0) o EQ13
o TS1054 (714.7) o EQ21
o TS1117 (681.6) o EQ22
o TS1160 (698.1) o EQ23
o TS1942 (621.7) o EQ42
o TS1943 (632.4) o EQ42
o TS3189 (797.1) o EQ74
o TS3309 (626.0) o EQ76
o TS3310 (641.2) o EQ76
o TS3311 (647.6) o EQ76
o TS3312 (1107.5) o EQ76
o TS3313 (837.4) o EQ81
o TS3314 (614.9) o EQ224
o TS3315 (635.8) o EQ224
o TS3316 (699.7) o EQ224
o TS3317 (716.4) o EQ224
o TS3318 (650.1) o EQ261
o TS3319 (782.4) o EQ367
o TS3320 (742.6) o EQ376
o TS3321 (700.0) o EQ425
o TS3322 (806.8) o EQ532
o TS3323 (729.6) o EQ561
o TS3324 (731.0) o EQ561
o TS3325 (703.0) o EQ580
o TS3326 (669.0) o EQ600
o TS3327 (739.8) o EQ653
o TS3328 (814.6) o EQ697
o TS3329 (710.3) o EQ766
o TS3330 (715.9) o EQ769
o TS3331 (909.1) o EQ1475
o TS3332 (814.9) o DDC345
o TS3333 (823.8) o DDC346
o TS3334 (826.6) o DDC347
o TS3335 (845.1) o DDC348
o UDC243 o
o UDC244 o
o UDC245 o
[ EQ77 ] Cs ENERGY= 423.5 kJ/mol ( -232.0873605 Hartree)
Energy+ZPE= 409.6 kJ/mol ZPE= 0.0954449
CONNECTIONS:
o TS36 (851.5) o EQ1
o TS2199 (567.0) o EQ48
o TS2200 (678.0) o EQ48
o TS2478 (701.1) o EQ54
o TS2479 (831.0) o EQ54
o TS2480 (865.9) o EQ54
o TS2481 (895.8) o EQ54
o TS3336 (854.8) o EQ93
o TS3337 (896.8) o EQ96
o TS3338 (1008.2) o EQ212
o TS3339 (564.9) o EQ303
o TS3340 (561.4) o EQ309
o TS3341 (604.3) o EQ311
o TS3342 (560.9) o EQ327
o TS3343 (556.7) o EQ329
o TS3344 (664.2) o EQ478
o TS3345 (948.9) o EQ498
o TS3346 (854.1) o EQ499
o TS3347 (684.4) o EQ557
o TS3348 (684.7) o EQ557
o TS3349 (730.9) o EQ686
o TS3350 (868.6) o EQ723
o TS3351 (884.4) o EQ731
o TS3352 (735.8) o EQ735
o TS3353 (736.3) o EQ780
o TS3354 (729.4) o EQ799
o TS3355 (729.5) o EQ799
o TS3356 (750.0) o EQ799
o TS3357 (776.5) o EQ807
o TS3358 (794.2) o EQ807
o TS3359 (760.8) o EQ811
o TS3360 (768.2) o EQ811
o TS3361 (804.7) o EQ831
o TS3362 (839.6) o EQ972
o TS3363 (828.1) o EQ1084
o TS3364 (832.9) o EQ1154
o TS3365 (1041.2) o EQ1295
o TS3366 (874.8) o EQ1311
o TS3367 (1047.7) o EQ1341
o TS3368 (694.4) o DDC349
o TS3369 (813.2) o DDC350
o TS3370 (818.3) o DDC351
o TS3371 (829.0) o DDC352
o TS3372 (949.3) o DDC353
o UDC246 o
o UDC247 o
o UDC248 o
o UDC249 o
[ EQ78 ] C1 ENERGY= 424.0 kJ/mol ( -232.0871569 Hartree)
Energy+ZPE= 408.3 kJ/mol ZPE= 0.0947586
CONNECTIONS:
o TS172 (700.1) o EQ4
o TS173 (932.9) o EQ4
o TS1118 (653.0) o EQ22
o TS1944 (927.2) o EQ42
o TS2961 (789.6) o EQ67
o TS3162 (437.7) o EQ72
o TS3163 (759.8) o EQ72
o TS3164 (889.5) o EQ72
o TS3168 (764.8) o EQ73
o TS3373 (424.8) o EQ78
o TS3374 (815.6) o EQ142
o TS3375 (872.6) o EQ142
o TS3376 (719.1) o EQ145
o TS3377 (751.8) o EQ168
o TS3378 (696.7) o EQ177
o TS3379 (757.2) o EQ177
o TS3380 (802.0) o EQ177
o TS3381 (683.4) o EQ184
o TS3382 (681.4) o EQ185
o TS3383 (697.9) o EQ223
o TS3384 (686.1) o EQ237
o TS3385 (875.4) o EQ277
o TS3386 (705.6) o EQ278
o TS3387 (831.4) o EQ284
o TS3388 (915.1) o EQ479
o TS3389 (716.9) o EQ504
o TS3390 (631.9) o EQ540
o TS3391 (765.5) o EQ827
o TS3392 (834.6) o EQ887
o TS3393 (774.0) o EQ888
o TS3394 (791.8) o DDC354
o TS3395 (804.8) o DDC355
o TS3396 (855.5) o DDC356
o UDC250 o
o UDC251 o
o UDC252 o
[ EQ79 ] Cs ENERGY= 424.0 kJ/mol ( -232.0871542 Hartree)
Energy+ZPE= 408.2 kJ/mol ZPE= 0.0947304
CONNECTIONS:
[ EQ80 ] C1 ENERGY= 424.0 kJ/mol ( -232.0871467 Hartree)
Energy+ZPE= 405.9 kJ/mol ZPE= 0.0938619
CONNECTIONS:
o TS331 (751.1) o EQ6
o TS720 (757.7) o EQ12
o TS1357 (577.1) o EQ27
o TS2119 (904.9) o EQ47
o TS2545 (749.9) o EQ55
o TS2546 (761.8) o EQ55
o TS2634 (669.9) o EQ59
o TS2635 (813.8) o EQ59
o TS2636 (862.0) o EQ59
o TS3243 (799.6) o EQ75
o TS3244 (873.9) o EQ75
o TS3397 (429.3) o EQ80
o TS3398 (622.6) o EQ80
o TS3399 (931.9) o EQ80
o TS3400 (913.4) o EQ81
o TS3401 (990.9) o EQ81
o TS3402 (626.8) o EQ101
o TS3403 (795.5) o EQ101
o TS3404 (756.8) o EQ111
o TS3405 (764.6) o EQ111
o TS3406 (783.3) o EQ111
o TS3407 (953.1) o EQ111
o TS3408 (836.9) o EQ113
o TS3409 (674.0) o EQ193
o TS3410 (805.1) o EQ219
o TS3411 (903.8) o EQ295
o TS3412 (953.8) o EQ306
o TS3413 (883.1) o EQ308
o TS3414 (567.2) o EQ331
o TS3415 (567.2) o EQ331
o TS3416 (568.9) o EQ337
o TS3417 (570.9) o EQ337
o TS3418 (570.6) o EQ384
o TS3419 (587.5) o EQ389
o TS3420 (614.4) o EQ395
o TS3421 (940.5) o EQ405
o TS3422 (873.2) o EQ411
o TS3423 (944.8) o EQ420
o TS3424 (1013.2) o EQ431
o TS3425 (732.1) o EQ446
o TS3426 (746.9) o EQ455
o TS3427 (965.6) o EQ458
o TS3428 (750.9) o EQ470
o TS3429 (597.5) o EQ471
o TS3430 (619.2) o EQ471
o TS3431 (716.7) o EQ471
o TS3432 (762.9) o EQ480
o TS3433 (766.4) o EQ493
o TS3434 (612.9) o EQ517
o TS3435 (617.5) o EQ517
o TS3436 (645.8) o EQ527
o TS3437 (621.8) o EQ543
o TS3438 (622.8) o EQ543
o TS3439 (663.5) o EQ548
o TS3440 (622.6) o EQ556
o TS3441 (666.3) o EQ556
o TS3442 (760.7) o EQ556
o TS3443 (664.5) o EQ588
o TS3444 (680.1) o EQ625
o TS3445 (723.9) o EQ625
o TS3446 (677.5) o EQ634
o TS3447 (729.0) o EQ634
o TS3448 (941.5) o EQ671
o TS3449 (781.0) o EQ887
o TS3450 (799.8) o EQ899
o TS3451 (933.7) o EQ928
o TS3452 (814.1) o EQ1021
o TS3453 (961.5) o EQ1022
o TS3454 (833.9) o EQ1053
o TS3455 (835.1) o EQ1053
o TS3456 (946.0) o EQ1171
o TS3457 (962.1) o EQ1200
o TS3458 (869.9) o EQ1328
o TS3459 (870.5) o EQ1328
o TS3460 (953.0) o EQ1542
o TS3461 (953.9) o EQ1545
o TS3462 (970.2) o EQ1545
o TS3463 (713.9) o DDC357
o TS3464 (751.7) o DDC358
o TS3465 (760.4) o DDC359
o TS3466 (845.8) o DDC360
o TS3467 (850.3) o DDC361
o TS3468 (856.4) o DDC362
o UDC253 o
o UDC254 o
o UDC255 o
o UDC256 o
o UDC257 o
[ EQ81 ] Cs ENERGY= 424.6 kJ/mol ( -232.0869088 Hartree)
Energy+ZPE= 412.1 kJ/mol ZPE= 0.0959916
CONNECTIONS:
o TS236 (1008.1) o EQ5
o TS332 (702.9) o EQ6
o TS519 (683.2) o EQ10
o TS607 (612.3) o EQ11
o TS721 (590.6) o EQ12
o TS722 (650.0) o EQ12
o TS723 (667.5) o EQ12
o TS724 (680.5) o EQ12
o TS1368 (771.5) o EQ28
o TS1369 (796.2) o EQ28
o TS1607 (735.0) o EQ34
o TS3190 (724.7) o EQ74
o TS3313 (837.4) o EQ76
o TS3400 (913.4) o EQ80
o TS3401 (990.9) o EQ80
o TS3469 (860.5) o EQ81
o TS3470 (688.3) o EQ95
o TS3471 (842.9) o EQ108
o TS3472 (889.3) o EQ137
o TS3473 (731.4) o EQ197
o TS3474 (839.0) o EQ235
o TS3475 (1003.7) o EQ247
o TS3476 (719.4) o EQ305
o TS3477 (621.5) o EQ519
o TS3478 (625.4) o EQ538
o TS3479 (700.0) o EQ590
o TS3480 (786.0) o EQ593
o TS3481 (662.2) o EQ598
o TS3482 (669.0) o EQ607
o TS3483 (648.8) o EQ615
o TS3484 (679.8) o EQ625
o TS3485 (715.3) o EQ638
o TS3486 (740.9) o EQ639
o TS3487 (847.9) o EQ639
o TS3488 (692.3) o EQ683
o TS3489 (700.9) o EQ718
o TS3490 (774.2) o EQ719
o TS3491 (772.6) o EQ720
o TS3492 (700.4) o EQ724
o TS3493 (700.3) o EQ753
o TS3494 (764.8) o EQ765
o TS3495 (1139.3) o EQ1311
o TS3496 (1011.4) o EQ1593
o TS3497 (736.2) o DDC363
o TS3498 (1007.2) o DDC364
o UDC258 o
o UDC259 o
o UDC260 o
o UDC261 o
[ EQ82 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863851 Hartree)
Energy+ZPE= 408.8 kJ/mol ZPE= 0.0942026
CONNECTIONS:
o TS3499 (768.9) o EQ82
o TS3500 (823.8) o EQ88
o TS3501 (825.8) o EQ95
o TS3502 (732.9) o EQ107
o TS3503 (777.2) o EQ107
o TS3504 (860.5) o EQ107
o TS3505 (662.6) o EQ168
o TS3506 (905.9) o EQ220
o TS3507 (553.5) o EQ316
o TS3508 (607.2) o EQ323
o TS3509 (561.6) o EQ332
o TS3510 (561.6) o EQ332
o TS3511 (953.5) o EQ347
o TS3512 (758.6) o EQ469
o TS3513 (781.4) o EQ530
o TS3514 (680.5) o EQ537
o TS3515 (690.0) o EQ609
o TS3516 (774.6) o EQ617
o TS3517 (661.8) o EQ620
o TS3518 (771.4) o EQ665
o TS3519 (785.3) o EQ917
o TS3520 (780.9) o DDC365
o TS3521 (843.8) o DDC366
o TS3522 (844.1) o DDC367
o TS3523 (1010.6) o DDC368
o UDC262 o
o UDC263 o
o UDC264 o
[ EQ83 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863833 Hartree)
Energy+ZPE= 408.8 kJ/mol ZPE= 0.0942030
CONNECTIONS:
o TS3524 (817.8) o EQ99
o TS3525 (662.6) o EQ168
o TS3526 (662.6) o EQ169
o TS3527 (568.1) o EQ378
o TS3528 (584.5) o EQ392
o TS3529 (747.7) o EQ473
o TS3530 (680.5) o EQ535
o TS3531 (675.9) o EQ537
o TS3532 (923.2) o EQ596
o TS3533 (688.3) o EQ620
o TS3534 (783.3) o EQ917
o TS3535 (780.9) o DDC369
o TS3536 (830.8) o DDC370
o TS3537 (1061.1) o DDC371
o UDC265 o
[ EQ84 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863832 Hartree)
Energy+ZPE= 408.8 kJ/mol ZPE= 0.0941888
CONNECTIONS:
o TS3538 (553.4) o EQ316
o TS3539 (607.2) o EQ322
o TS3540 (675.8) o EQ532
o TS3541 (680.5) o EQ532
o TS3542 (680.5) o EQ532
o TS3543 (776.1) o EQ665
o TS3544 (870.3) o EQ1212
o TS3545 (1048.3) o EQ1339
o UDC266 o
o UDC267 o
[ EQ85 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863807 Hartree)
Energy+ZPE= 408.9 kJ/mol ZPE= 0.0942187
CONNECTIONS:
o TS841 (829.4) o EQ13
o TS2581 (947.4) o EQ56
o TS3546 (426.0) o EQ85
o TS3547 (662.6) o EQ169
o TS3548 (553.4) o EQ316
o TS3549 (561.6) o EQ332
o TS3550 (850.2) o EQ473
o TS3551 (675.8) o EQ535
o TS3552 (784.3) o EQ620
o TS3553 (834.6) o EQ820
o TS3554 (934.5) o EQ1053
o TS3555 (843.0) o EQ1187
o TS3556 (843.3) o EQ1200
o TS3557 (828.6) o DDC372
o UDC268 o
o UDC269 o
o UDC270 o
[ EQ86 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863791 Hartree)
Energy+ZPE= 408.7 kJ/mol ZPE= 0.0941633
CONNECTIONS:
o TS2593 (800.8) o EQ57
o TS2594 (947.4) o EQ57
o TS3558 (607.2) o EQ322
o TS3559 (675.8) o EQ532
o TS3560 (769.0) o EQ617
o TS3561 (819.6) o EQ899
o UDC271 o
o UDC272 o
[ EQ87 ] C1 ENERGY= 426.0 kJ/mol ( -232.0863785 Hartree)
Energy+ZPE= 408.8 kJ/mol ZPE= 0.0941879
CONNECTIONS:
o TS3562 (662.6) o EQ169
o TS3563 (553.5) o EQ316
o TS3564 (809.4) o EQ887
o TS3565 (780.9) o DDC373
o UDC273 o
o UDC274 o
o UDC275 o
o UDC276 o
[ EQ88 ] Cs ENERGY= 428.3 kJ/mol ( -232.0855064 Hartree)
Energy+ZPE= 410.0 kJ/mol ZPE= 0.0937590
CONNECTIONS:
o TS37 (918.5) o EQ1
o TS842 (867.3) o EQ13
o TS2748 (682.0) o EQ61
o TS3500 (823.8) o EQ82
o TS3566 (699.4) o EQ88
o TS3567 (738.4) o EQ88
o TS3568 (764.2) o EQ88
o TS3569 (444.2) o EQ95
o TS3570 (820.4) o EQ124
o TS3571 (570.1) o EQ312
o TS3572 (555.4) o EQ315
o TS3573 (562.6) o EQ321
o TS3574 (607.6) o EQ336
o TS3575 (564.1) o EQ372
o TS3576 (683.4) o EQ580
o TS3577 (686.4) o EQ580
o TS3578 (700.7) o EQ617
o TS3579 (775.1) o EQ635
o TS3580 (724.5) o EQ701
o TS3581 (724.1) o EQ713
o TS3582 (885.1) o EQ754
o TS3583 (734.8) o EQ806
o TS3584 (746.1) o EQ806
o TS3585 (995.2) o EQ1114
o TS3586 (874.2) o EQ1358
o TS3587 (872.4) o EQ1365
o TS3588 (880.8) o EQ1409
o TS3589 (887.8) o EQ1409
o TS3590 (957.3) o EQ1498
o TS3591 (770.3) o DDC374
o TS3592 (831.2) o DDC375
o TS3593 (857.7) o DDC376
o UDC277 o
o UDC278 o
[ EQ89 ] C1 ENERGY= 430.0 kJ/mol ( -232.0848632 Hartree)
Energy+ZPE= 420.2 kJ/mol ZPE= 0.0970253
CONNECTIONS:
o TS174 (943.2) o EQ4
o TS1055 (685.4) o EQ21
o TS2305 (871.3) o EQ49
o TS2694 (573.6) o EQ60
o TS2695 (853.6) o EQ60
o TS2852 (485.9) o EQ64
o TS2853 (488.0) o EQ64
o TS2854 (882.0) o EQ64
o TS3594 (430.0) o EQ89
o TS3595 (823.5) o EQ104
o TS3596 (656.7) o EQ118
o TS3597 (708.9) o EQ149
o TS3598 (720.4) o EQ149
o TS3599 (694.5) o EQ174
o TS3600 (690.5) o EQ235
o TS3601 (988.9) o EQ258
o TS3602 (939.5) o EQ330
o TS3603 (784.6) o EQ350
o TS3604 (819.6) o EQ390
o TS3605 (1061.7) o EQ397
o TS3606 (815.9) o EQ609
o TS3607 (739.1) o EQ789
o TS3608 (805.2) o EQ850
o TS3609 (786.7) o EQ902
o TS3610 (1140.1) o EQ979
o TS3611 (828.9) o EQ997
o TS3612 (1183.0) o EQ1001
o TS3613 (829.1) o EQ1013
o TS3614 (837.2) o EQ1127
o TS3615 (870.1) o EQ1235
o TS3616 (874.3) o EQ1235
o TS3617 (847.0) o EQ1236
o TS3618 (884.8) o EQ1262
o TS3619 (851.4) o EQ1276
o TS3620 (873.4) o EQ1276
o TS3621 (801.2) o DDC377
o TS3622 (828.5) o DDC378
o TS3623 (903.8) o DDC379
o TS3624 (908.3) o DDC380
o TS3625 (1073.3) o DDC381
o UDC279 o
o UDC280 o
o UDC281 o
o UDC282 o
o UDC283 o
o UDC284 o
[ EQ90 ] Cs ENERGY= 432.3 kJ/mol ( -232.0839957 Hartree)
Energy+ZPE= 416.8 kJ/mol ZPE= 0.0948357
CONNECTIONS:
o TS3245 (649.7) o EQ75
o TS3626 (440.3) o EQ90
o TS3627 (458.2) o EQ100
o TS3628 (603.6) o EQ100
o TS3629 (739.7) o EQ136
o TS3630 (912.4) o EQ136
o TS3631 (922.2) o EQ137
o TS3632 (729.7) o EQ192
o TS3633 (731.9) o EQ193
o TS3634 (754.1) o EQ193
o TS3635 (784.6) o EQ193
o TS3636 (825.6) o EQ281
o TS3637 (730.0) o EQ290
o TS3638 (684.6) o EQ469
o TS3639 (718.5) o EQ509
o TS3640 (647.4) o EQ558
o TS3641 (652.2) o EQ608
o TS3642 (792.3) o EQ634
o TS3643 (789.1) o EQ860
o TS3644 (810.9) o EQ966
o TS3645 (919.4) o EQ1004
o TS3646 (839.2) o DDC382
o TS3647 (922.9) o DDC383
o TS3648 (944.2) o DDC384
o UDC285 o
o UDC286 o
o UDC287 o
[ EQ91 ] C1 ENERGY= 433.5 kJ/mol ( -232.0835383 Hartree)
Energy+ZPE= 418.0 kJ/mol ZPE= 0.0948447
CONNECTIONS:
o TS38 (567.4) o EQ1
o TS725 (470.0) o EQ12
o TS2482 (462.6) o EQ54
o TS3649 (433.7) o EQ91
o TS3650 (500.2) o EQ96
o TS3651 (710.3) o EQ126
o TS3652 (551.1) o EQ127
o TS3653 (848.8) o EQ669
o TS3654 (782.7) o EQ848
o TS3655 (781.3) o EQ851
o TS3656 (899.9) o EQ1466
o TS3657 (914.7) o EQ1466
o UDC288 o
o UDC289 o
o UDC290 o
o UDC291 o
o UDC292 o
[ EQ92 ] Cs ENERGY= 433.6 kJ/mol ( -232.0834988 Hartree)
Energy+ZPE= 419.1 kJ/mol ZPE= 0.0952212
CONNECTIONS:
o TS2201 (585.8) o EQ48
o TS3246 (652.2) o EQ75
o TS3658 (441.8) o EQ92
o TS3659 (754.3) o EQ92
o TS3660 (459.0) o EQ104
o TS3661 (607.2) o EQ104
o TS3662 (917.9) o EQ134
o TS3663 (716.3) o EQ172
o TS3664 (781.4) o EQ200
o TS3665 (791.6) o EQ200
o TS3666 (703.0) o EQ202
o TS3667 (723.1) o EQ202
o TS3668 (758.3) o EQ202
o TS3669 (889.6) o EQ421
o TS3670 (724.5) o EQ523
o TS3671 (650.1) o EQ558
o TS3672 (788.5) o EQ849
o TS3673 (821.8) o EQ994
o TS3674 (1081.2) o EQ1187
o TS3675 (886.1) o DDC385
o TS3676 (1001.2) o DDC386
o UDC293 o
o UDC294 o
o UDC295 o
o UDC296 o
[ EQ93 ] Cs ENERGY= 434.3 kJ/mol ( -232.0832140 Hartree)
Energy+ZPE= 420.6 kJ/mol ZPE= 0.0955166
CONNECTIONS:
o TS39 (466.9) o EQ1
o TS85 (550.2) o EQ2
o TS86 (693.2) o EQ2
o TS1056 (551.2) o EQ21
o TS1695 (729.3) o EQ35
o TS2400 (624.3) o EQ51
o TS2483 (832.8) o EQ54
o TS2484 (846.6) o EQ54
o TS2485 (863.7) o EQ54
o TS2749 (706.7) o EQ61
o TS2914 (838.9) o EQ66
o TS2995 (883.6) o EQ68
o TS3033 (470.1) o EQ69
o TS3034 (714.7) o EQ69
o TS3035 (835.4) o EQ69
o TS3336 (854.8) o EQ77
o TS3677 (619.5) o EQ93
o TS3678 (741.4) o EQ102
o TS3679 (722.9) o EQ107
o TS3680 (747.9) o EQ205
o TS3681 (762.9) o EQ224
o TS3682 (793.6) o EQ260
o TS3683 (601.8) o EQ265
o TS3684 (713.9) o EQ328
o TS3685 (721.2) o EQ328
o TS3686 (594.5) o EQ465
o TS3687 (928.9) o EQ468
o TS3688 (620.6) o EQ531
o TS3689 (730.2) o EQ572
o TS3690 (815.8) o EQ572
o TS3691 (724.8) o EQ704
o TS3692 (705.8) o EQ739
o TS3693 (756.4) o EQ800
o TS3694 (808.4) o EQ1008
o TS3695 (1087.2) o EQ1064
o TS3696 (854.3) o EQ1083
o TS3697 (856.6) o EQ1083
o TS3698 (721.9) o DDC387
o TS3699 (860.9) o DDC388
o TS3700 (861.8) o DDC389
o UDC297 o
o UDC298 o
o UDC299 o
o UDC300 o
[ EQ94 ] C1 ENERGY= 434.5 kJ/mol ( -232.0831359 Hartree)
Energy+ZPE= 415.7 kJ/mol ZPE= 0.0935708
CONNECTIONS:
o TS333 (776.2) o EQ6
o TS2823 (681.5) o EQ63
o TS2824 (790.5) o EQ63
o TS2887 (743.4) o EQ65
o TS3701 (558.7) o EQ346
o TS3702 (738.8) o EQ796
o TS3703 (761.7) o EQ796
o TS3704 (737.2) o EQ806
o TS3705 (973.9) o EQ828
o TS3706 (760.4) o EQ841
o TS3707 (710.0) o DDC390
o UDC301 o
o UDC302 o
[ EQ95 ] C1 ENERGY= 434.6 kJ/mol ( -232.0831315 Hartree)
Energy+ZPE= 415.9 kJ/mol ZPE= 0.0936034
CONNECTIONS:
o TS40 (588.9) o EQ1
o TS41 (599.1) o EQ1
o TS42 (750.4) o EQ1
o TS87 (698.5) o EQ2
o TS608 (716.9) o EQ11
o TS1292 (852.5) o EQ26
o TS2486 (715.4) o EQ54
o TS2487 (717.2) o EQ54
o TS3470 (688.3) o EQ81
o TS3501 (825.8) o EQ82
o TS3569 (444.2) o EQ88
o TS3708 (434.6) o EQ95
o TS3709 (702.7) o EQ95
o TS3710 (737.0) o EQ95
o TS3711 (797.1) o EQ95
o TS3712 (884.4) o EQ95
o TS3713 (621.0) o EQ108
o TS3714 (821.8) o EQ126
o TS3715 (721.8) o EQ212
o TS3716 (720.0) o EQ220
o TS3717 (610.4) o EQ343
o TS3718 (565.6) o EQ355
o TS3719 (611.2) o EQ372
o TS3720 (578.8) o EQ404
o TS3721 (776.3) o EQ404
o TS3722 (681.9) o EQ531
o TS3723 (688.3) o EQ531
o TS3724 (704.5) o EQ665
o TS3725 (886.6) o EQ679
o TS3726 (726.4) o EQ719
o TS3727 (727.4) o EQ732
o TS3728 (708.5) o EQ779
o TS3729 (759.1) o EQ840
o TS3730 (779.6) o EQ884
o TS3731 (856.0) o EQ1269
o TS3732 (718.0) o DDC391
o TS3733 (763.1) o DDC392
o TS3734 (809.7) o DDC393
o TS3735 (812.1) o DDC394
o TS3736 (836.6) o DDC395
o TS3737 (923.6) o DDC396
o TS3738 (987.0) o DDC397
o TS3739 (1044.5) o DDC398
o UDC303 o
o UDC304 o
[ EQ96 ] C1 ENERGY= 434.6 kJ/mol ( -232.0831293 Hartree)
Energy+ZPE= 420.1 kJ/mol ZPE= 0.0952341
CONNECTIONS:
o TS43 (563.4) o EQ1
o TS44 (567.8) o EQ1
o TS726 (485.3) o EQ12
o TS727 (830.6) o EQ12
o TS1493 (521.8) o EQ31
o TS1843 (794.1) o EQ40
o TS2306 (761.4) o EQ49
o TS2358 (638.0) o EQ50
o TS2488 (488.0) o EQ54
o TS2696 (777.4) o EQ60
o TS3337 (896.8) o EQ77
o TS3650 (500.2) o EQ91
o TS3740 (437.8) o EQ96
o TS3741 (562.4) o EQ105
o TS3742 (771.2) o EQ105
o TS3743 (547.6) o EQ125
o TS3744 (689.3) o EQ126
o TS3745 (910.5) o EQ306
o TS3746 (856.5) o EQ649
o TS3747 (780.6) o EQ848
o TS3748 (782.1) o EQ851
o TS3749 (917.1) o EQ972
o TS3750 (898.9) o EQ1469
o TS3751 (901.2) o EQ1472
o TS3752 (927.3) o EQ1472
o UDC305 o
o UDC306 o
o UDC307 o
o UDC308 o
o UDC309 o
[ EQ97 ] C1 ENERGY= 434.6 kJ/mol ( -232.0831289 Hartree)
Energy+ZPE= 415.8 kJ/mol ZPE= 0.0935689
CONNECTIONS:
o TS45 (869.5) o EQ1
o TS3753 (706.8) o EQ548
o TS3754 (802.7) o EQ977
[ EQ98 ] C1 ENERGY= 435.0 kJ/mol ( -232.0829714 Hartree)
Energy+ZPE= 418.7 kJ/mol ZPE= 0.0945232
CONNECTIONS:
o TS1057 (662.3) o EQ21
o TS2202 (798.3) o EQ48
o TS3077 (460.0) o EQ70
o TS3078 (523.1) o EQ70
o TS3079 (793.8) o EQ70
o TS3080 (799.4) o EQ70
o TS3755 (790.8) o EQ98
o TS3756 (598.5) o EQ121
o TS3757 (701.1) o EQ138
o TS3758 (718.0) o EQ167
o TS3759 (715.8) o EQ171
o TS3760 (709.6) o EQ172
o TS3761 (679.7) o EQ190
o TS3762 (515.8) o EQ203
o TS3763 (881.7) o EQ203
o TS3764 (792.4) o EQ204
o TS3765 (799.7) o EQ204
o TS3766 (709.2) o EQ208
o TS3767 (705.7) o EQ213
o TS3768 (940.1) o EQ309
o TS3769 (873.2) o EQ327
o TS3770 (941.1) o EQ329
o TS3771 (735.2) o EQ525
o TS3772 (770.4) o EQ602
o TS3773 (796.0) o EQ602
o TS3774 (812.1) o EQ602
o TS3775 (900.0) o EQ602
o TS3776 (753.8) o EQ682
o TS3777 (672.2) o EQ709
o TS3778 (798.7) o EQ743
o TS3779 (897.0) o EQ743
o TS3780 (899.0) o EQ765
o TS3781 (793.8) o EQ978
o TS3782 (1045.7) o EQ1055
o TS3783 (1051.9) o EQ1068
o TS3784 (1051.3) o EQ1087
o TS3785 (1052.9) o EQ1130
o TS3786 (1052.2) o EQ1144
o TS3787 (1047.6) o EQ1261
o TS3788 (1048.6) o EQ1285
o TS3789 (865.9) o EQ1314
o TS3790 (867.4) o EQ1321
o TS3791 (867.1) o EQ1341
o TS3792 (868.8) o EQ1349
o TS3793 (1019.8) o EQ1589
o TS3794 (1028.0) o EQ1604
o TS3795 (1025.6) o EQ1611
o TS3796 (863.8) o DDC399
o TS3797 (933.2) o DDC400
o TS3798 (939.2) o DDC401
[ EQ99 ] Cs ENERGY= 435.8 kJ/mol ( -232.0826482 Hartree)
Energy+ZPE= 417.8 kJ/mol ZPE= 0.0938947
CONNECTIONS:
o TS175 (654.7) o EQ4
o TS1119 (875.6) o EQ22
o TS1408 (674.4) o EQ29
o TS1409 (858.8) o EQ29
o TS2009 (733.0) o EQ44
o TS3247 (848.7) o EQ75
o TS3524 (817.8) o EQ83
o TS3799 (442.2) o EQ99
o TS3800 (596.5) o EQ99
o TS3801 (671.1) o EQ99
o TS3802 (710.4) o EQ99
o TS3803 (780.6) o EQ99
o TS3804 (827.3) o EQ111
o TS3805 (803.8) o EQ128
o TS3806 (645.0) o EQ156
o TS3807 (645.0) o EQ160
o TS3808 (790.6) o EQ160
o TS3809 (791.1) o EQ160
o TS3810 (628.9) o EQ270
o TS3811 (882.9) o EQ277
o TS3812 (731.8) o EQ281
o TS3813 (772.4) o EQ281
o TS3814 (872.4) o EQ281
o TS3815 (820.9) o EQ301
o TS3816 (895.2) o EQ417
o TS3817 (1018.4) o EQ436
o TS3818 (963.5) o EQ446
o TS3819 (586.0) o EQ448
o TS3820 (638.4) o EQ448
o TS3821 (586.7) o EQ450
o TS3822 (638.5) o EQ450
o TS3823 (745.9) o EQ469
o TS3824 (969.8) o EQ470
o TS3825 (707.6) o EQ476
o TS3826 (707.6) o EQ476
o TS3827 (768.5) o EQ547
o TS3828 (931.2) o EQ593
o TS3829 (762.0) o EQ637
o TS3830 (847.3) o EQ710
o TS3831 (875.2) o EQ1076
o TS3832 (883.0) o EQ1123
o TS3833 (912.8) o EQ1463
o TS3834 (690.5) o DDC402
o TS3835 (793.5) o DDC403
o TS3836 (800.6) o DDC404
o TS3837 (808.6) o DDC405
o TS3838 (868.3) o DDC406
o TS3839 (922.8) o DDC407
o UDC310 o
o UDC311 o
o UDC312 o
[ EQ100 ] Cs ENERGY= 436.3 kJ/mol ( -232.0824497 Hartree)
Energy+ZPE= 420.5 kJ/mol ZPE= 0.0947320
CONNECTIONS:
o TS2962 (830.7) o EQ67
o TS3627 (458.2) o EQ90
o TS3628 (603.6) o EQ90
o TS3840 (444.3) o EQ100
o TS3841 (807.6) o EQ160
o TS3842 (725.7) o EQ192
o TS3843 (737.7) o EQ192
o TS3844 (722.9) o EQ270
o TS3845 (702.0) o EQ301
o TS3846 (670.0) o EQ445
o TS3847 (829.0) o EQ509
o TS3848 (643.7) o EQ583
o TS3849 (852.4) o EQ821
o TS3850 (827.3) o EQ832
o TS3851 (788.4) o EQ845
o TS3852 (818.1) o EQ988
o TS3853 (840.6) o DDC408
o TS3854 (990.8) o DDC409
o UDC313 o
o UDC314 o
o UDC315 o
o UDC316 o
[ EQ101 ] C1 ENERGY= 438.3 kJ/mol ( -232.0816982 Hartree)
Energy+ZPE= 423.7 kJ/mol ZPE= 0.0951830
CONNECTIONS:
o TS46 (721.3) o EQ1
o TS334 (658.7) o EQ6
o TS335 (938.7) o EQ6
o TS2996 (688.8) o EQ68
o TS3402 (626.8) o EQ80
o TS3403 (795.5) o EQ80
o TS3855 (446.2) o EQ101
o TS3856 (447.3) o EQ101
o TS3857 (497.6) o EQ101
o TS3858 (696.1) o EQ101
o TS3859 (697.9) o EQ101
o TS3860 (779.1) o EQ101
o TS3861 (846.3) o EQ101
o TS3862 (716.2) o EQ102
o TS3863 (765.8) o EQ107
o TS3864 (795.1) o EQ107
o TS3865 (837.0) o EQ107
o TS3866 (822.6) o EQ160
o TS3867 (819.1) o EQ162
o TS3868 (632.5) o EQ219
o TS3869 (642.6) o EQ219
o TS3870 (650.1) o EQ219
o TS3871 (762.5) o EQ219
o TS3872 (769.2) o EQ219
o TS3873 (668.7) o EQ243
o TS3874 (852.8) o EQ247
o TS3875 (670.9) o EQ281
o TS3876 (923.3) o EQ281
o TS3877 (836.0) o EQ297
o TS3878 (648.6) o EQ307
o TS3879 (710.6) o EQ307
o TS3880 (837.3) o EQ307
o TS3881 (611.5) o EQ385
o TS3882 (706.8) o EQ421
o TS3883 (741.0) o EQ449
o TS3884 (787.2) o EQ452
o TS3885 (925.9) o EQ460
o TS3886 (761.3) o EQ467
o TS3887 (761.3) o EQ467
o TS3888 (706.5) o EQ469
o TS3889 (797.7) o EQ471
o TS3890 (828.7) o EQ471
o TS3891 (767.5) o EQ480
o TS3892 (823.2) o EQ480
o TS3893 (822.2) o EQ485
o TS3894 (762.2) o EQ493
o TS3895 (780.3) o EQ493
o TS3896 (664.4) o EQ527
o TS3897 (929.1) o EQ544
o TS3898 (730.4) o EQ548
o TS3899 (726.5) o EQ556
o TS3900 (836.6) o EQ556
o TS3901 (664.0) o EQ588
o TS3902 (977.1) o EQ659
o TS3903 (687.7) o EQ660
o TS3904 (735.7) o EQ797
o TS3905 (747.3) o EQ820
o TS3906 (823.0) o EQ820
o TS3907 (762.9) o EQ847
o TS3908 (815.5) o EQ905
o TS3909 (869.7) o EQ968
o TS3910 (832.6) o EQ977
o TS3911 (835.0) o EQ977
o TS3912 (801.6) o EQ998
o TS3913 (818.4) o EQ998
o TS3914 (873.1) o EQ998
o TS3915 (873.1) o EQ998
o TS3916 (815.0) o EQ1058
o TS3917 (823.5) o EQ1091
o TS3918 (823.5) o EQ1097
o TS3919 (827.1) o EQ1122
o TS3920 (834.6) o EQ1143
o TS3921 (873.2) o EQ1379
o TS3922 (875.2) o EQ1379
o TS3923 (803.6) o DDC410
o TS3924 (828.6) o DDC411
o TS3925 (852.3) o DDC412
o UDC317 o
o UDC318 o
[ EQ102 ] C1 ENERGY= 440.6 kJ/mol ( -232.0808175 Hartree)
Energy+ZPE= 428.1 kJ/mol ZPE= 0.0959861
CONNECTIONS:
o TS336 (702.3) o EQ6
o TS1494 (817.5) o EQ31
o TS1844 (812.6) o EQ40
o TS1845 (888.9) o EQ40
o TS1912 (624.4) o EQ41
o TS2120 (647.8) o EQ47
o TS2121 (688.2) o EQ47
o TS2122 (692.5) o EQ47
o TS2123 (966.8) o EQ47
o TS2750 (628.8) o EQ61
o TS2915 (663.0) o EQ66
o TS2916 (736.2) o EQ66
o TS2917 (789.8) o EQ66
o TS2997 (725.3) o EQ68
o TS2998 (873.9) o EQ68
o TS2999 (876.9) o EQ68
o TS3678 (741.4) o EQ93
o TS3862 (716.2) o EQ101
o TS3926 (460.3) o EQ102
o TS3927 (589.3) o EQ102
o TS3928 (596.8) o EQ102
o TS3929 (648.4) o EQ108
o TS3930 (907.2) o EQ108
o TS3931 (816.7) o EQ138
o TS3932 (861.5) o EQ181
o TS3933 (641.2) o EQ195
o TS3934 (735.8) o EQ205
o TS3935 (768.7) o EQ205
o TS3936 (866.9) o EQ213
o TS3937 (603.6) o EQ221
o TS3938 (606.9) o EQ221
o TS3939 (570.1) o EQ251
o TS3940 (661.5) o EQ251
o TS3941 (681.7) o EQ308
o TS3942 (573.0) o EQ319
o TS3943 (1196.9) o EQ325
o TS3944 (894.2) o EQ350
o TS3945 (915.6) o EQ380
o TS3946 (830.3) o EQ400
o TS3947 (627.7) o EQ401
o TS3948 (855.1) o EQ406
o TS3949 (631.1) o EQ410
o TS3950 (696.7) o EQ443
o TS3951 (625.3) o EQ484
o TS3952 (873.6) o EQ486
o TS3953 (880.8) o EQ500
o TS3954 (767.1) o EQ503
o TS3955 (806.2) o EQ516
o TS3956 (817.6) o EQ516
o TS3957 (680.2) o EQ554
o TS3958 (787.8) o EQ643
o TS3959 (909.7) o EQ649
o TS3960 (871.5) o EQ747
o TS3961 (949.7) o EQ747
o TS3962 (1161.3) o EQ789
o TS3963 (761.5) o EQ854
o TS3964 (797.5) o EQ976
o TS3965 (822.8) o EQ976
o TS3966 (839.4) o EQ1018
o TS3967 (849.1) o EQ1181
o TS3968 (856.9) o EQ1228
o TS3969 (866.3) o EQ1288
o TS3970 (803.8) o DDC413
o UDC319 o
o UDC320 o
o UDC321 o
o UDC322 o
o UDC323 o
o UDC324 o
[ EQ103 ] Cs ENERGY= 440.8 kJ/mol ( -232.0807695 Hartree)
Energy+ZPE= 424.9 kJ/mol ZPE= 0.0946705
CONNECTIONS:
o TS1216 (747.2) o EQ24
o TS2637 (787.3) o EQ59
o TS3971 (447.3) o EQ103
o TS3972 (458.3) o EQ106
o TS3973 (609.4) o EQ106
o TS3974 (780.2) o EQ106
o TS3975 (846.2) o EQ137
o TS3976 (731.7) o EQ162
o TS3977 (706.1) o EQ225
o TS3978 (707.8) o EQ225
o TS3979 (788.0) o EQ225
o TS3980 (775.1) o EQ226
o TS3981 (731.0) o EQ227
o TS3982 (742.3) o EQ227
o TS3983 (750.0) o EQ293
o TS3984 (721.9) o EQ500
o TS3985 (703.9) o EQ547
o TS3986 (946.2) o EQ556
o TS3987 (631.3) o EQ581
o TS3988 (796.1) o EQ628
o TS3989 (845.3) o EQ744
o TS3990 (809.9) o EQ988
o TS3991 (913.5) o DDC414
o UDC325 o
o UDC326 o
o UDC327 o
o UDC328 o
o UDC329 o
[ EQ104 ] C1 ENERGY= 441.3 kJ/mol ( -232.0805602 Hartree)
Energy+ZPE= 426.1 kJ/mol ZPE= 0.0949353
CONNECTIONS:
o TS3595 (823.5) o EQ89
o TS3660 (459.0) o EQ92
o TS3661 (607.2) o EQ92
o TS3992 (446.4) o EQ104
o TS3993 (923.1) o EQ134
o TS3994 (766.9) o EQ143
o TS3995 (925.6) o EQ143
o TS3996 (698.7) o EQ146
o TS3997 (695.1) o EQ189
o TS3998 (696.7) o EQ200
o TS3999 (729.2) o EQ200
o TS4000 (731.7) o EQ297
o TS4001 (728.4) o EQ338
o TS4002 (680.0) o EQ375
o TS4003 (649.9) o EQ579
o TS4004 (659.5) o EQ659
o TS4005 (790.7) o EQ852
o TS4006 (826.1) o EQ999
o TS4007 (836.3) o DDC415
o TS4008 (897.0) o DDC416
o TS4009 (899.3) o DDC417
o TS4010 (904.0) o DDC418
o TS4011 (906.7) o DDC419
o TS4012 (986.9) o DDC420
o UDC330 o
o UDC331 o
[ EQ105 ] C2v ENERGY= 442.1 kJ/mol ( -232.0802536 Hartree)
Energy+ZPE= 431.1 kJ/mol ZPE= 0.0965443
CONNECTIONS:
o TS2401 (482.5) o EQ51
o TS3741 (562.4) o EQ96
o TS3742 (771.2) o EQ96
o TS4013 (865.1) o EQ113
o TS4014 (924.5) o EQ119
o TS4015 (930.7) o EQ119
o TS4016 (788.3) o EQ126
o TS4017 (835.7) o EQ139
o TS4018 (780.9) o EQ246
o TS4019 (774.7) o EQ274
o TS4020 (681.5) o EQ284
o TS4021 (694.5) o EQ284
o TS4022 (819.3) o EQ518
o TS4023 (668.9) o EQ712
o TS4024 (857.8) o EQ777
o TS4025 (744.0) o EQ789
o TS4026 (804.9) o EQ868
o TS4027 (880.4) o EQ1256
o TS4028 (991.4) o EQ1256
o TS4029 (858.1) o EQ1315
o TS4030 (910.8) o EQ1488
o TS4031 (1201.2) o EQ1634
o TS4032 (734.0) o DDC421
o TS4033 (797.7) o DDC422
o TS4034 (1067.8) o DDC423
o UDC332 o
o UDC333 o
o UDC334 o
[ EQ106 ] Cs ENERGY= 443.1 kJ/mol ( -232.0798748 Hartree)
Energy+ZPE= 426.8 kJ/mol ZPE= 0.0945414
CONNECTIONS:
o TS2124 (800.7) o EQ47
o TS3972 (458.3) o EQ103
o TS3973 (609.4) o EQ103
o TS3974 (780.2) o EQ103
o TS4035 (448.8) o EQ106
o TS4036 (807.9) o EQ106
o TS4037 (976.6) o EQ135
o TS4038 (845.5) o EQ143
o TS4039 (923.9) o EQ143
o TS4040 (698.2) o EQ144
o TS4041 (741.7) o EQ225
o TS4042 (744.8) o EQ225
o TS4043 (699.5) o EQ227
o TS4044 (742.9) o EQ293
o TS4045 (735.9) o EQ301
o TS4046 (790.3) o EQ418
o TS4047 (628.3) o EQ501
o TS4048 (713.0) o EQ502
o TS4049 (832.5) o EQ511
o TS4050 (835.2) o EQ548
o TS4051 (814.0) o EQ558
o TS4052 (921.2) o EQ565
o TS4053 (647.1) o EQ614
o TS4054 (988.8) o EQ660
o TS4055 (843.9) o EQ795
o TS4056 (808.5) o EQ966
o TS4057 (812.1) o EQ999
o TS4058 (856.3) o EQ1010
o TS4059 (878.8) o DDC424
o TS4060 (918.7) o DDC425
o TS4061 (930.6) o DDC426
o TS4062 (974.6) o DDC427
o UDC335 o
o UDC336 o
o UDC337 o
o UDC338 o
[ EQ107 ] C1 ENERGY= 443.1 kJ/mol ( -232.0798627 Hartree)
Energy+ZPE= 428.4 kJ/mol ZPE= 0.0951494
CONNECTIONS:
o TS47 (568.5) o EQ1
o TS2888 (778.4) o EQ65
o TS3502 (732.9) o EQ82
o TS3503 (777.2) o EQ82
o TS3504 (860.5) o EQ82
o TS3679 (722.9) o EQ93
o TS3863 (765.8) o EQ101
o TS3864 (795.1) o EQ101
o TS3865 (837.0) o EQ101
o TS4063 (446.0) o EQ107
o TS4064 (449.2) o EQ107
o TS4065 (489.6) o EQ107
o TS4066 (508.4) o EQ107
o TS4067 (702.8) o EQ107
o TS4068 (827.5) o EQ107
o TS4069 (447.0) o EQ110
o TS4070 (751.4) o EQ111
o TS4071 (788.2) o EQ160
o TS4072 (788.3) o EQ160
o TS4073 (792.3) o EQ171
o TS4074 (814.6) o EQ171
o TS4075 (627.6) o EQ219
o TS4076 (634.9) o EQ219
o TS4077 (643.0) o EQ219
o TS4078 (650.1) o EQ283
o TS4079 (801.0) o EQ295
o TS4080 (768.3) o EQ389
o TS4081 (675.3) o EQ399
o TS4082 (873.0) o EQ419
o TS4083 (634.0) o EQ434
o TS4084 (705.5) o EQ446
o TS4085 (754.6) o EQ470
o TS4086 (741.2) o EQ473
o TS4087 (761.0) o EQ473
o TS4088 (807.9) o EQ500
o TS4089 (654.7) o EQ525
o TS4090 (659.9) o EQ542
o TS4091 (718.0) o EQ547
o TS4092 (668.1) o EQ548
o TS4093 (770.7) o EQ556
o TS4094 (852.8) o EQ582
o TS4095 (678.1) o EQ620
o TS4096 (751.4) o EQ660
o TS4097 (689.8) o EQ734
o TS4098 (870.0) o EQ734
o TS4099 (746.2) o EQ820
o TS4100 (862.7) o EQ832
o TS4101 (789.0) o EQ847
o TS4102 (796.9) o EQ847
o TS4103 (812.5) o EQ899
o TS4104 (848.3) o EQ907
o TS4105 (813.9) o EQ930
o TS4106 (811.7) o EQ975
o TS4107 (812.9) o EQ991
o TS4108 (810.5) o EQ1028
o TS4109 (881.7) o EQ1143
o TS4110 (866.1) o EQ1171
o TS4111 (841.7) o EQ1177
o TS4112 (853.5) o DDC428
o TS4113 (870.1) o DDC429
o TS4114 (873.9) o DDC430
o TS4115 (904.2) o DDC431
o TS4116 (959.2) o DDC432
o UDC339 o
o UDC340 o
[ EQ108 ] C2v ENERGY= 444.6 kJ/mol ( -232.0793079 Hartree)
Energy+ZPE= 432.5 kJ/mol ZPE= 0.0961256
CONNECTIONS:
o TS48 (638.7) o EQ1
o TS49 (739.0) o EQ1
o TS88 (626.6) o EQ2
o TS520 (968.4) o EQ10
o TS2889 (596.7) o EQ65
o TS3471 (842.9) o EQ81
o TS3713 (621.0) o EQ95
o TS3929 (648.4) o EQ102
o TS3930 (907.2) o EQ102
o TS4117 (699.6) o EQ108
o TS4118 (750.2) o EQ108
o TS4119 (920.8) o EQ108
o TS4120 (916.2) o EQ126
o TS4121 (771.0) o EQ204
o TS4122 (716.9) o EQ220
o TS4123 (696.0) o EQ224
o TS4124 (917.5) o EQ282
o TS4125 (786.7) o EQ313
o TS4126 (869.4) o EQ473
o TS4127 (622.6) o EQ499
o TS4128 (651.8) o EQ503
o TS4129 (942.2) o EQ728
o TS4130 (793.6) o EQ773
o TS4131 (785.5) o EQ881
o TS4132 (898.8) o EQ996
o TS4133 (958.7) o EQ1540
o TS4134 (938.9) o DDC433
o TS4135 (1082.0) o DDC434
o UDC341 o
o UDC342 o
o UDC343 o
[ EQ109 ] C2 ENERGY= 445.5 kJ/mol ( -232.0789814 Hartree)
Energy+ZPE= 435.7 kJ/mol ZPE= 0.0970244
CONNECTIONS:
o TS176 (547.9) o EQ4
o TS177 (686.9) o EQ4
o TS1161 (697.5) o EQ23
o TS2855 (629.8) o EQ64
o TS4136 (447.5) o EQ109
o TS4137 (722.5) o EQ118
o TS4138 (781.6) o EQ118
o TS4139 (919.1) o EQ137
o TS4140 (722.8) o EQ202
o TS4141 (732.9) o EQ216
o TS4142 (732.9) o EQ216
o TS4143 (872.3) o EQ235
o TS4144 (864.9) o EQ325
o TS4145 (760.9) o EQ330
o TS4146 (621.9) o EQ350
o TS4147 (784.8) o EQ367
o TS4148 (827.6) o EQ367
o TS4149 (585.2) o EQ373
o TS4150 (786.1) o EQ373
o TS4151 (710.8) o EQ376
o TS4152 (655.0) o EQ613
o TS4153 (781.2) o EQ902
o TS4154 (857.1) o EQ1255
o TS4155 (858.5) o EQ1255
o TS4156 (860.0) o EQ1292
o TS4157 (865.9) o EQ1346
o TS4158 (610.6) o DDC435
o TS4159 (812.0) o DDC436
o TS4160 (870.4) o DDC437
o TS4161 (871.8) o DDC438
o TS4162 (964.4) o DDC439
o UDC344 o
o UDC345 o
[ EQ110 ] C1 ENERGY= 446.9 kJ/mol ( -232.0784174 Hartree)
Energy+ZPE= 431.1 kJ/mol ZPE= 0.0947059
CONNECTIONS:
o TS4069 (447.0) o EQ107
o TS4163 (853.8) o EQ196
o TS4164 (669.0) o EQ244
o TS4165 (643.3) o EQ254
o TS4166 (612.8) o EQ378
o TS4167 (675.8) o EQ449
o TS4168 (837.7) o EQ467
o TS4169 (691.8) o EQ734
o TS4170 (869.0) o EQ734
o TS4171 (746.2) o EQ820
o TS4172 (793.4) o EQ847
[ EQ111 ] Cs ENERGY= 449.3 kJ/mol ( -232.0775025 Hartree)
Energy+ZPE= 429.3 kJ/mol ZPE= 0.0931098
CONNECTIONS:
o TS50 (849.0) o EQ1
o TS1608 (925.1) o EQ34
o TS3248 (815.5) o EQ75
o TS3249 (918.4) o EQ75
o TS3404 (756.8) o EQ80
o TS3405 (764.6) o EQ80
o TS3406 (783.3) o EQ80
o TS3407 (953.1) o EQ80
o TS3804 (827.3) o EQ99
o TS4070 (751.4) o EQ107
o TS4173 (458.1) o EQ111
o TS4174 (762.8) o EQ140
o TS4175 (783.2) o EQ267
o TS4176 (870.4) o EQ411
o TS4177 (595.1) o EQ415
o TS4178 (584.2) o EQ434
o TS4179 (586.8) o EQ436
o TS4180 (633.3) o EQ442
o TS4181 (768.7) o EQ473
o TS4182 (852.2) o EQ473
o TS4183 (796.4) o EQ582
o TS4184 (647.6) o EQ623
o TS4185 (647.6) o EQ623
o TS4186 (701.2) o EQ628
o TS4187 (894.4) o EQ629
o TS4188 (648.6) o EQ660
o TS4189 (1094.4) o EQ661
o TS4190 (1262.3) o EQ714
o TS4191 (814.6) o EQ787
o TS4192 (872.1) o EQ799
o TS4193 (934.6) o EQ1091
o TS4194 (849.3) o EQ1171
o TS4195 (947.1) o EQ1171
o TS4196 (853.8) o EQ1187
o TS4197 (962.9) o EQ1212
o TS4198 (950.9) o EQ1545
o TS4199 (738.8) o DDC440
o TS4200 (739.0) o DDC441
o TS4201 (838.7) o DDC442
o TS4202 (945.4) o DDC443
[ EQ112 ] C2v ENERGY= 449.7 kJ/mol ( -232.0773769 Hartree)
Energy+ZPE= 443.8 kJ/mol ZPE= 0.0985145
CONNECTIONS:
o TS728 (740.0) o EQ12
o TS3000 (546.9) o EQ68
o TS4203 (865.2) o EQ410
o TS4204 (713.9) o EQ553
o TS4205 (727.2) o EQ781
o TS4206 (772.0) o EQ801
o TS4207 (910.2) o EQ803
o TS4208 (908.1) o EQ805
o TS4209 (740.2) o EQ819
o TS4210 (740.2) o EQ819
o TS4211 (768.0) o EQ839
o TS4212 (861.3) o EQ839
o TS4213 (845.6) o EQ1018
o TS4214 (913.8) o DDC444
o TS4215 (951.3) o DDC445
o UDC346 o
o UDC347 o
o UDC348 o
[ EQ113 ] Cs ENERGY= 449.7 kJ/mol ( -232.0773705 Hartree)
Energy+ZPE= 432.8 kJ/mol ZPE= 0.0942874
CONNECTIONS:
o TS1293 (733.1) o EQ26
o TS1754 (683.6) o EQ36
o TS2307 (771.6) o EQ49
o TS2308 (788.4) o EQ49
o TS2359 (970.9) o EQ50
o TS3036 (845.2) o EQ69
o TS3408 (836.9) o EQ80
o TS4013 (865.1) o EQ105
o TS4216 (829.9) o EQ113
o TS4217 (458.1) o EQ119
o TS4218 (665.5) o EQ119
o TS4219 (724.7) o EQ119
o TS4220 (847.5) o EQ119
o TS4221 (843.1) o EQ124
o TS4222 (936.9) o EQ124
o TS4223 (961.5) o EQ124
o TS4224 (725.2) o EQ126
o TS4225 (842.2) o EQ126
o TS4226 (670.1) o EQ306
o TS4227 (1019.8) o EQ310
o TS4228 (867.5) o EQ395
o TS4229 (636.0) o EQ419
o TS4230 (605.5) o EQ466
o TS4231 (627.1) o EQ506
o TS4232 (709.2) o EQ626
o TS4233 (753.4) o EQ630
o TS4234 (649.9) o EQ632
o TS4235 (939.6) o EQ653
o TS4236 (943.2) o EQ653
o TS4237 (646.6) o EQ656
o TS4238 (747.3) o EQ682
o TS4239 (706.9) o EQ689
o TS4240 (746.3) o EQ689
o TS4241 (920.7) o EQ748
o TS4242 (839.0) o EQ786
o TS4243 (961.6) o EQ1359
o TS4244 (927.5) o EQ1395
o TS4245 (927.3) o EQ1400
o TS4246 (947.9) o EQ1464
o TS4247 (901.0) o EQ1471
o TS4248 (975.0) o EQ1480
o TS4249 (905.6) o EQ1485
o TS4250 (1020.0) o EQ1495
o TS4251 (923.1) o EQ1497
o TS4252 (755.6) o DDC446
o TS4253 (824.0) o DDC447
o TS4254 (839.1) o DDC448
o TS4255 (859.5) o DDC449
o TS4256 (945.5) o DDC450
o UDC349 o
o UDC350 o
o UDC351 o
o UDC352 o
[ EQ114 ] Cs ENERGY= 449.7 kJ/mol ( -232.0773686 Hartree)
Energy+ZPE= 432.8 kJ/mol ZPE= 0.0942888
CONNECTIONS:
o TS3001 (667.7) o EQ68
[ EQ115 ] Cs ENERGY= 450.9 kJ/mol ( -232.0769128 Hartree)
Energy+ZPE= 439.3 kJ/mol ZPE= 0.0963217
CONNECTIONS:
o TS3 (501.9) o EQ0
o TS4 (507.8) o EQ0
o TS51 (859.5) o EQ1
o TS1564 (472.5) o EQ32
o TS2489 (712.8) o EQ54
o TS4257 (451.6) o EQ115
o TS4258 (451.6) o EQ115
o TS4259 (451.4) o EQ116
o TS4260 (527.3) o EQ165
o TS4261 (812.1) o DDC451
[ EQ116 ] C1 ENERGY= 451.4 kJ/mol ( -232.0767318 Hartree)
Energy+ZPE= 439.8 kJ/mol ZPE= 0.0963130
CONNECTIONS:
o TS4259 (451.4) o EQ115
[ EQ117 ] C1 ENERGY= 451.4 kJ/mol ( -232.0767223 Hartree)
Energy+ZPE= 439.6 kJ/mol ZPE= 0.0962439
CONNECTIONS:
o TS1495 (569.8) o EQ31
o TS4262 (767.9) o EQ728
[ EQ118 ] Cs ENERGY= 451.5 kJ/mol ( -232.0766777 Hartree)
Energy+ZPE= 440.3 kJ/mol ZPE= 0.0964890
CONNECTIONS:
o TS1162 (881.1) o EQ23
o TS1163 (1072.9) o EQ23
o TS1259 (755.6) o EQ25
o TS1496 (659.3) o EQ31
o TS1497 (671.0) o EQ31
o TS1609 (664.9) o EQ34
o TS1696 (602.7) o EQ35
o TS1846 (868.9) o EQ40
o TS1913 (732.1) o EQ41
o TS1914 (789.8) o EQ41
o TS2309 (587.3) o EQ49
o TS2310 (587.4) o EQ49
o TS2311 (695.3) o EQ49
o TS2312 (803.1) o EQ49
o TS2313 (810.6) o EQ49
o TS2856 (840.3) o EQ64
o TS2857 (1102.9) o EQ64
o TS3596 (656.7) o EQ89
o TS4137 (722.5) o EQ109
o TS4138 (781.6) o EQ109
o TS4263 (646.5) o EQ118
o TS4264 (650.4) o EQ118
o TS4265 (908.5) o EQ125
o TS4266 (797.7) o EQ135
o TS4267 (808.2) o EQ136
o TS4268 (707.4) o EQ137
o TS4269 (798.1) o EQ137
o TS4270 (810.2) o EQ191
o TS4271 (647.8) o EQ222
o TS4272 (725.4) o EQ222
o TS4273 (727.5) o EQ222
o TS4274 (935.6) o EQ233
o TS4275 (650.2) o EQ241
o TS4276 (604.0) o EQ251
o TS4277 (775.9) o EQ313
o TS4278 (788.2) o EQ373
o TS4279 (740.2) o EQ390
o TS4280 (786.9) o EQ390
o TS4281 (798.1) o EQ390
o TS4282 (875.8) o EQ390
o TS4283 (876.7) o EQ406
o TS4284 (597.1) o EQ424
o TS4285 (584.6) o EQ432
o TS4286 (783.0) o EQ432
o TS4287 (830.0) o EQ464
o TS4288 (777.7) o EQ510
o TS4289 (638.2) o EQ613
o TS4290 (751.3) o EQ613
o TS4291 (751.8) o EQ613
o TS4292 (802.6) o EQ711
o TS4293 (804.8) o EQ785
o TS4294 (748.6) o EQ823
o TS4295 (748.6) o EQ823
o TS4296 (761.1) o EQ843
o TS4297 (779.6) o EQ902
o TS4298 (779.2) o EQ929
o TS4299 (779.6) o EQ932
o TS4300 (779.6) o EQ932
o TS4301 (799.2) o EQ993
o TS4302 (810.0) o EQ1005
o TS4303 (807.0) o EQ1007
o TS4304 (813.5) o EQ1007
o TS4305 (806.9) o EQ1013
o TS4306 (807.0) o EQ1013
o TS4307 (820.9) o EQ1059
o TS4308 (924.8) o EQ1070
o TS4309 (935.9) o EQ1077
o TS4310 (746.6) o DDC452
o TS4311 (779.6) o DDC453
o TS4312 (821.6) o DDC454
o TS4313 (842.7) o DDC455
o TS4314 (848.0) o DDC456
o TS4315 (866.2) o DDC457
o UDC353 o
o UDC354 o
o UDC355 o
o UDC356 o
[ EQ119 ] C1 ENERGY= 452.7 kJ/mol ( -232.0762236 Hartree)
Energy+ZPE= 436.0 kJ/mol ZPE= 0.0943766
CONNECTIONS:
o TS237 (718.7) o EQ5
o TS929 (791.1) o EQ14
o TS1804 (854.8) o EQ38
o TS1847 (668.1) o EQ40
o TS1848 (671.0) o EQ40
o TS1915 (879.3) o EQ41
o TS2125 (806.1) o EQ47
o TS2126 (863.6) o EQ47
o TS2127 (910.4) o EQ47
o TS2314 (769.7) o EQ49
o TS2315 (776.5) o EQ49
o TS3037 (825.3) o EQ69
o TS4014 (924.5) o EQ105
o TS4015 (930.7) o EQ105
o TS4217 (458.1) o EQ113
o TS4218 (665.5) o EQ113
o TS4219 (724.7) o EQ113
o TS4220 (847.5) o EQ113
o TS4316 (456.8) o EQ119
o TS4317 (632.1) o EQ119
o TS4318 (664.7) o EQ119
o TS4319 (830.4) o EQ119
o TS4320 (936.0) o EQ119
o TS4321 (942.2) o EQ119
o TS4322 (732.2) o EQ124
o TS4323 (773.0) o EQ130
o TS4324 (795.5) o EQ163
o TS4325 (817.3) o EQ163
o TS4326 (844.9) o EQ287
o TS4327 (784.3) o EQ306
o TS4328 (949.2) o EQ388
o TS4329 (634.0) o EQ395
o TS4330 (774.2) o EQ427
o TS4331 (614.4) o EQ490
o TS4332 (619.1) o EQ494
o TS4333 (627.6) o EQ495
o TS4334 (627.6) o EQ495
o TS4335 (817.7) o EQ590
o TS4336 (751.9) o EQ618
o TS4337 (649.5) o EQ633
o TS4338 (709.1) o EQ633
o TS4339 (659.2) o EQ635
o TS4340 (1026.4) o EQ638
o TS4341 (709.1) o EQ645
o TS4342 (652.9) o EQ649
o TS4343 (862.8) o EQ649
o TS4344 (648.9) o EQ662
o TS4345 (649.5) o EQ664
o TS4346 (733.5) o EQ669
o TS4347 (707.3) o EQ683
o TS4348 (758.9) o EQ683
o TS4349 (710.2) o EQ684
o TS4350 (759.0) o EQ684
o TS4351 (902.7) o EQ776
o TS4352 (744.2) o EQ803
o TS4353 (746.5) o EQ805
o TS4354 (822.8) o EQ848
o TS4355 (803.8) o EQ1012
o TS4356 (895.9) o EQ1012
o TS4357 (813.3) o EQ1018
o TS4358 (861.1) o EQ1323
o TS4359 (968.0) o EQ1549
o TS4360 (971.0) o EQ1549
o TS4361 (761.0) o DDC458
o TS4362 (766.6) o DDC459
o TS4363 (844.6) o DDC460
o TS4364 (870.3) o DDC461
o TS4365 (954.2) o DDC462
o UDC357 o
o UDC358 o
o UDC359 o
[ EQ120 ] C2v ENERGY= 455.0 kJ/mol ( -232.0753387 Hartree)
Energy+ZPE= 447.2 kJ/mol ZPE= 0.0977611
CONNECTIONS:
o TS2064 (748.8) o EQ45
o TS2780 (783.9) o EQ62
o TS2781 (851.7) o EQ62
o TS4366 (831.1) o EQ120
o TS4367 (569.8) o EQ300
o TS4368 (776.0) o EQ388
o TS4369 (600.2) o EQ483
o TS4370 (615.8) o EQ526
o TS4371 (717.6) o EQ616
o TS4372 (742.7) o EQ663
o TS4373 (773.5) o EQ801
o TS4374 (781.0) o EQ801
o TS4375 (778.2) o EQ819
o TS4376 (896.2) o EQ1412
o TS4377 (855.9) o DDC463
o TS4378 (888.0) o DDC464
o TS4379 (907.4) o DDC465
o UDC360 o
o UDC361 o
o UDC362 o
[ EQ121 ] C1 ENERGY= 456.9 kJ/mol ( -232.0746385 Hartree)
Energy+ZPE= 447.3 kJ/mol ZPE= 0.0970947
CONNECTIONS:
o TS52 (789.2) o EQ1
o TS729 (737.8) o EQ12
o TS730 (815.3) o EQ12
o TS1164 (779.4) o EQ23
o TS1294 (864.0) o EQ26
o TS1498 (575.1) o EQ31
o TS1499 (678.6) o EQ31
o TS1500 (742.5) o EQ31
o TS1501 (883.8) o EQ31
o TS2439