Reaction Routes of
AlCPSSi
Explored by
_
G_
R_
R_
M
at the Level of
B3LYP/6-31G*
© 2009 Koichi OHNO
Explored: EQ80 TS319
Cs ENERGY= 0.0 kJ/mol ( -1309.564500 Hartree)
Energy+ZPE= 0.0 kJ/mol ZPE= 0.0081655
CONNECTIONS:
o TS0 (548.6) o EQ0
o TS1 ( 43.1) o EQ1
o TS2 (129.1) o EQ2
o TS3 (236.5) o EQ3
o TS4 (156.0) o EQ3
o TS5 (228.6) o EQ4
o TS6 (181.3) o EQ5
o TS7 (157.2) o EQ6
o TS8 (182.6) o EQ7
o TS9 (257.4) o EQ8
o TS10 (295.0) o EQ11
o TS11 (158.4) o EQ13
o TS12 (114.0) o EQ14
o TS13 (126.4) o EQ16
o TS14 (173.2) o EQ17
o TS15 (110.2) o EQ18
o TS16 (199.8) o EQ21
o TS17 (221.2) o EQ22
o TS18 (152.1) o EQ22
o TS19 (327.8) o EQ23
o TS20 (208.6) o EQ23
o TS21 (152.4) o EQ23
o TS22 (238.0) o EQ24
o TS23 (217.1) o EQ27
o TS24 (241.9) o EQ29
o TS25 (365.2) o EQ31
o TS26 (505.5) o EQ32
o TS27 (267.0) o EQ38
o TS28 (306.0) o EQ43
o TS29 (504.1) o EQ66
o TS30 (396.5) o EQ66
o TS31 (426.3) o EQ73
o TS32 (491.1) o EQ75
o UDC0 o
Cs ENERGY= 22.0 kJ/mol ( -1309.556126 Hartree)
Energy+ZPE= 22.2 kJ/mol ZPE= 0.0082321
CONNECTIONS:
o TS1 ( 43.1) o EQ0
o TS33 ( 99.5) o EQ6
o TS34 (136.7) o EQ12
o TS35 (402.2) o EQ37
Cs ENERGY= 26.8 kJ/mol ( -1309.554285 Hartree)
Energy+ZPE= 28.8 kJ/mol ZPE= 0.0089192
CONNECTIONS:
o TS2 (129.1) o EQ0
o TS36 (206.9) o EQ3
o TS37 (208.4) o EQ4
o TS38 (168.9) o EQ7
o TS39 (208.4) o EQ12
o TS40 (177.7) o EQ16
o TS41 (468.5) o EQ27
o TS42 (365.7) o EQ27
o TS43 (333.4) o EQ27
o TS44 (309.8) o EQ27
o TS45 (300.4) o EQ48
o TS46 (312.7) o EQ53
o TS47 (365.5) o EQ59
o TS48 (456.1) o EQ75
o UDC1 o
o UDC2 o
o UDC3 o
Cs ENERGY= 28.2 kJ/mol ( -1309.553746 Hartree)
Energy+ZPE= 29.5 kJ/mol ZPE= 0.0086715
CONNECTIONS:
o TS3 (236.5) o EQ0
o TS4 (156.0) o EQ0
o TS36 (206.9) o EQ2
o TS49 (101.7) o EQ10
o TS50 (239.9) o EQ17
o TS51 (239.6) o EQ17
o TS52 (111.4) o EQ18
o TS53 (350.9) o EQ24
o TS54 (395.9) o EQ44
o TS55 (417.3) o EQ50
o TS56 (395.6) o EQ68
o UDC4 o
C1 ENERGY= 40.8 kJ/mol ( -1309.548964 Hartree)
Energy+ZPE= 41.9 kJ/mol ZPE= 0.0085941
CONNECTIONS:
o TS5 (228.6) o EQ0
o TS37 (208.4) o EQ2
o TS57 (264.2) o EQ4
o TS58 (260.7) o EQ4
o TS59 ( 69.9) o EQ5
o TS60 (327.3) o EQ7
o TS61 (224.6) o EQ12
o TS62 (201.4) o EQ15
o TS63 (228.7) o EQ19
o TS64 (224.4) o EQ22
o TS65 (210.9) o EQ22
o TS66 (201.5) o EQ24
o TS67 (188.0) o EQ28
o TS68 (295.5) o EQ32
o TS69 (258.5) o EQ34
o TS70 (258.5) o EQ39
o TS71 (284.6) o EQ41
o TS72 (268.3) o EQ44
o TS73 (310.2) o DDC0
C1 ENERGY= 43.8 kJ/mol ( -1309.547811 Hartree)
Energy+ZPE= 45.2 kJ/mol ZPE= 0.0087151
CONNECTIONS:
o TS6 (181.3) o EQ0
o TS59 ( 69.9) o EQ4
o TS74 (235.9) o EQ5
o TS75 ( 48.7) o EQ5
o TS76 (330.5) o EQ7
o TS77 (249.6) o EQ8
o TS78 (200.1) o EQ8
o TS79 (231.5) o EQ15
o TS80 (226.2) o EQ17
o TS81 (151.1) o EQ20
o TS82 (169.6) o EQ22
o TS83 (139.3) o EQ23
o TS84 (187.2) o EQ24
o TS85 (295.1) o EQ31
o TS86 (275.1) o EQ40
o TS87 (278.3) o EQ49
o TS88 (332.4) o EQ52
o TS89 (307.6) o EQ52
o TS90 (405.5) o EQ56
o TS91 (336.3) o EQ56
o TS92 (390.5) o EQ69
o TS93 (426.1) o EQ73
o TS94 (461.2) o EQ76
Cs ENERGY= 66.6 kJ/mol ( -1309.539140 Hartree)
Energy+ZPE= 67.8 kJ/mol ZPE= 0.0086293
CONNECTIONS:
o TS7 (157.2) o EQ0
o TS33 ( 99.5) o EQ1
o TS95 (115.4) o EQ14
o TS96 (380.5) o EQ38
o UDC5 o
C1 ENERGY= 72.5 kJ/mol ( -1309.536884 Hartree)
Energy+ZPE= 74.2 kJ/mol ZPE= 0.0088270
CONNECTIONS:
o TS8 (182.6) o EQ0
o TS38 (168.9) o EQ2
o TS60 (327.3) o EQ4
o TS76 (330.5) o EQ5
o TS97 (428.3) o EQ7
o TS98 (312.5) o EQ7
o TS99 (201.0) o EQ7
o TS100 ( 94.0) o EQ7
o TS101 (376.2) o EQ9
o TS102 (138.9) o EQ12
o TS103 (286.1) o EQ15
o TS104 (232.9) o EQ15
o TS105 (132.9) o EQ21
o TS106 (303.1) o EQ24
o TS107 (269.3) o EQ24
o TS108 (264.0) o EQ24
o TS109 (241.4) o EQ24
o TS110 (157.7) o EQ25
o TS111 (161.2) o EQ26
o TS112 (198.0) o EQ30
o TS113 (325.7) o EQ36
o TS114 (295.7) o EQ36
o TS115 (327.5) o EQ45
o TS116 (441.1) o EQ53
o TS117 (322.8) o EQ54
o TS118 (310.2) o EQ54
o TS119 (403.4) o EQ59
o TS120 (354.5) o EQ63
o TS121 (430.4) o EQ68
o TS122 (400.5) o EQ68
o TS123 (447.1) o EQ71
Cs ENERGY= 83.5 kJ/mol ( -1309.532679 Hartree)
Energy+ZPE= 85.1 kJ/mol ZPE= 0.0087867
CONNECTIONS:
o TS9 (257.4) o EQ0
o TS77 (249.6) o EQ5
o TS78 (200.1) o EQ5
o TS124 (227.4) o EQ15
o TS125 (286.5) o EQ17
o TS126 (199.8) o EQ19
o TS127 (245.4) o EQ20
o TS128 (250.8) o EQ32
o TS129 (235.1) o EQ34
o TS130 (222.9) o EQ35
o TS131 (244.6) o EQ39
o TS132 (272.2) o EQ43
o TS133 (309.1) o EQ51
o TS134 (300.3) o EQ52
o TS135 (325.7) o EQ58
o TS136 (343.8) o EQ61
o UDC6 o
C1 ENERGY= 92.1 kJ/mol ( -1309.529412 Hartree)
Energy+ZPE= 92.9 kJ/mol ZPE= 0.0084724
CONNECTIONS:
o TS101 (376.2) o EQ7
o TS137 (111.2) o EQ9
o TS138 (309.4) o EQ10
o TS139 (151.9) o EQ14
o TS140 (212.7) o EQ15
o TS141 (269.0) o EQ24
o TS142 (158.3) o EQ25
o TS143 (440.8) o EQ31
o TS144 (369.9) o EQ31
o TS318 (373.9) o xx
o UDC7 o
Cs ENERGY= 96.3 kJ/mol ( -1309.527829 Hartree)
Energy+ZPE= 94.3 kJ/mol ZPE= 0.0074177
CONNECTIONS:
o TS49 (101.7) o EQ3
o TS138 (309.4) o EQ9
o TS145 (106.4) o EQ14
o TS146 (411.4) o EQ48
o UDC8 o
[ EQ11 ] Cs ENERGY= 97.9 kJ/mol ( -1309.527211 Hartree)
Energy+ZPE= 99.1 kJ/mol ZPE= 0.0086178
CONNECTIONS:
o TS10 (295.0) o EQ0
o TS147 ( 99.4) o EQ13
o TS148 (360.8) o EQ62
o TS149 (343.3) o EQ62
o TS150 (169.5) o DDC1
o UDC9 o
o UDC10 o
[ EQ12 ] Cs ENERGY= 98.6 kJ/mol ( -1309.526953 Hartree)
Energy+ZPE= 98.5 kJ/mol ZPE= 0.0081422
CONNECTIONS:
o TS34 (136.7) o EQ1
o TS39 (208.4) o EQ2
o TS61 (224.6) o EQ4
o TS102 (138.9) o EQ7
o TS151 (111.6) o EQ16
o TS152 (218.7) o EQ27
[ EQ13 ] Cs ENERGY= 99.2 kJ/mol ( -1309.526729 Hartree)
Energy+ZPE= 100.2 kJ/mol ZPE= 0.0085450
CONNECTIONS:
o TS11 (158.4) o EQ0
o TS147 ( 99.4) o EQ11
o TS153 (152.7) o EQ14
o UDC11 o
o UDC12 o
[ EQ14 ] Cs ENERGY= 99.9 kJ/mol ( -1309.526463 Hartree)
Energy+ZPE= 97.6 kJ/mol ZPE= 0.0072875
CONNECTIONS:
o TS12 (114.0) o EQ0
o TS95 (115.4) o EQ6
o TS139 (151.9) o EQ9
o TS145 (106.4) o EQ10
o TS153 (152.7) o EQ13
o TS154 (154.0) o EQ17
o UDC13 o
[ EQ15 ] C1 ENERGY= 99.9 kJ/mol ( -1309.526460 Hartree)
Energy+ZPE= 100.7 kJ/mol ZPE= 0.0084723
CONNECTIONS:
o TS62 (201.4) o EQ4
o TS79 (231.5) o EQ5
o TS103 (286.1) o EQ7
o TS104 (232.9) o EQ7
o TS124 (227.4) o EQ8
o TS140 (212.7) o EQ9
o TS155 (261.6) o EQ19
o TS156 (304.1) o EQ22
o TS157 (239.0) o EQ22
o TS158 (182.0) o EQ22
o TS159 (295.8) o EQ24
o TS160 (199.5) o EQ24
o TS161 (181.3) o EQ24
o TS162 (345.1) o EQ31
o TS163 (304.9) o EQ38
o TS164 (304.5) o EQ38
o TS165 (302.4) o EQ38
o TS166 (332.2) o EQ43
o TS167 (313.5) o EQ43
o TS168 (305.1) o EQ47
o TS169 (421.3) o EQ72
[ EQ16 ] Cs ENERGY= 108.9 kJ/mol ( -1309.523033 Hartree)
Energy+ZPE= 108.9 kJ/mol ZPE= 0.0081551
CONNECTIONS:
o TS13 (126.4) o EQ0
o TS40 (177.7) o EQ2
o TS151 (111.6) o EQ12
o TS170 (204.7) o EQ21
o UDC14 o
[ EQ17 ] C1 ENERGY= 109.0 kJ/mol ( -1309.522995 Hartree)
Energy+ZPE= 110.0 kJ/mol ZPE= 0.0085623
CONNECTIONS:
o TS14 (173.2) o EQ0
o TS50 (239.9) o EQ3
o TS51 (239.6) o EQ3
o TS80 (226.2) o EQ5
o TS125 (286.5) o EQ8
o TS154 (154.0) o EQ14
o TS171 (115.5) o EQ17
o TS172 (222.9) o EQ22
o TS173 (308.3) o EQ23
o TS174 (227.6) o EQ24
o TS175 (280.0) o EQ37
o TS176 (269.3) o EQ44
o TS177 (308.0) o EQ51
o TS178 (348.5) o DDC2
[ EQ18 ] Cs ENERGY= 109.1 kJ/mol ( -1309.522947 Hartree)
Energy+ZPE= 105.5 kJ/mol ZPE= 0.0068085
CONNECTIONS:
o TS15 (110.2) o EQ0
o TS52 (111.4) o EQ3
o TS179 (330.8) o DDC3
[ EQ19 ] Cs ENERGY= 109.8 kJ/mol ( -1309.522690 Hartree)
Energy+ZPE= 111.2 kJ/mol ZPE= 0.0087136
CONNECTIONS:
o TS63 (228.7) o EQ4
o TS126 (199.8) o EQ8
o TS155 (261.6) o EQ15
o TS180 (245.0) o EQ20
o TS181 (222.4) o EQ22
o TS182 (213.2) o EQ22
o TS183 (218.7) o EQ33
o TS184 (219.8) o EQ35
o TS185 (264.2) o EQ39
o TS186 (281.3) o EQ40
o TS187 (280.2) o EQ40
o TS188 (297.7) o EQ46
o TS189 (327.3) o EQ48
o TS190 (413.1) o EQ68
o UDC15 o
[ EQ20 ] Cs ENERGY= 110.3 kJ/mol ( -1309.522488 Hartree)
Energy+ZPE= 111.2 kJ/mol ZPE= 0.0085029
CONNECTIONS:
o TS81 (151.1) o EQ5
o TS127 (245.4) o EQ8
o TS180 (245.0) o EQ19
o TS191 (186.6) o EQ28
o TS192 (298.5) o EQ41
o TS193 (492.3) o EQ76
o UDC16 o
[ EQ21 ] Cs ENERGY= 124.0 kJ/mol ( -1309.517264 Hartree)
Energy+ZPE= 123.3 kJ/mol ZPE= 0.0078946
CONNECTIONS:
o TS16 (199.8) o EQ0
o TS105 (132.9) o EQ7
o TS170 (204.7) o EQ16
o TS194 (264.2) o EQ24
o TS195 (197.6) o EQ25
[ EQ22 ] C1 ENERGY= 124.7 kJ/mol ( -1309.517011 Hartree)
Energy+ZPE= 125.3 kJ/mol ZPE= 0.0083869
CONNECTIONS:
o TS17 (221.2) o EQ0
o TS18 (152.1) o EQ0
o TS64 (224.4) o EQ4
o TS65 (210.9) o EQ4
o TS82 (169.6) o EQ5
o TS156 (304.1) o EQ15
o TS157 (239.0) o EQ15
o TS158 (182.0) o EQ15
o TS172 (222.9) o EQ17
o TS181 (222.4) o EQ19
o TS182 (213.2) o EQ19
o TS196 (459.1) o EQ22
o TS197 (382.7) o EQ22
o TS198 (352.0) o EQ22
o TS199 (289.9) o EQ22
o TS200 (208.1) o EQ22
o TS201 (169.6) o EQ22
o TS202 (253.0) o EQ29
o TS203 (210.2) o EQ29
o TS204 (226.3) o EQ33
o TS205 (265.9) o EQ37
o TS206 (358.1) o EQ48
o TS207 (355.6) o EQ48
o TS208 (341.8) o EQ48
o TS209 (280.4) o EQ49
o TS210 (366.5) o DDC4
o UDC17 o
[ EQ23 ] C1 ENERGY= 139.0 kJ/mol ( -1309.511545 Hartree)
Energy+ZPE= 140.4 kJ/mol ZPE= 0.0086999
CONNECTIONS:
o TS19 (327.8) o EQ0
o TS20 (208.6) o EQ0
o TS21 (152.4) o EQ0
o TS83 (139.3) o EQ5
o TS173 (308.3) o EQ17
o TS211 (192.2) o EQ29
o TS212 (309.7) o EQ38
[ EQ24 ] C1 ENERGY= 142.8 kJ/mol ( -1309.510128 Hartree)
Energy+ZPE= 143.8 kJ/mol ZPE= 0.0085369
CONNECTIONS:
o TS22 (238.0) o EQ0
o TS53 (350.9) o EQ3
o TS66 (201.5) o EQ4
o TS84 (187.2) o EQ5
o TS106 (303.1) o EQ7
o TS107 (269.3) o EQ7
o TS108 (264.0) o EQ7
o TS109 (241.4) o EQ7
o TS141 (269.0) o EQ9
o TS159 (295.8) o EQ15
o TS160 (199.5) o EQ15
o TS161 (181.3) o EQ15
o TS174 (227.6) o EQ17
o TS194 (264.2) o EQ21
o TS213 (349.4) o EQ24
o TS214 (314.4) o EQ24
o TS215 (304.3) o EQ24
o TS216 (297.4) o EQ24
o TS217 (258.2) o EQ25
o TS218 (513.7) o EQ31
o TS219 (372.1) o EQ31
o TS220 (367.2) o EQ31
o TS221 (264.4) o EQ31
o TS222 (305.1) o EQ38
o TS223 (290.8) o EQ38
o TS224 (373.0) o EQ48
o TS225 (321.6) o EQ48
o TS226 (573.4) o EQ55
o TS227 (367.7) o EQ55
o TS228 (366.0) o EQ60
o TS229 (442.2) o EQ68
o TS230 (461.4) o EQ76
[ EQ25 ] Cs ENERGY= 143.0 kJ/mol ( -1309.510039 Hartree)
Energy+ZPE= 143.5 kJ/mol ZPE= 0.0083719
CONNECTIONS:
o TS110 (157.7) o EQ7
o TS142 (158.3) o EQ9
o TS195 (197.6) o EQ21
o TS217 (258.2) o EQ24
o TS231 (261.8) o EQ26
o TS232 (282.3) o EQ45
o TS233 (440.4) o EQ74
o UDC18 o
[ EQ26 ] Cs ENERGY= 152.6 kJ/mol ( -1309.506361 Hartree)
Energy+ZPE= 153.2 kJ/mol ZPE= 0.0083947
CONNECTIONS:
o TS111 (161.2) o EQ7
o TS231 (261.8) o EQ25
o TS234 (633.9) o EQ45
[ EQ27 ] Cs ENERGY= 170.9 kJ/mol ( -1309.499401 Hartree)
Energy+ZPE= 170.2 kJ/mol ZPE= 0.0079040
CONNECTIONS:
o TS23 (217.1) o EQ0
o TS41 (468.5) o EQ2
o TS42 (365.7) o EQ2
o TS43 (333.4) o EQ2
o TS44 (309.8) o EQ2
o TS152 (218.7) o EQ12
o UDC19 o
[ EQ28 ] Cs ENERGY= 186.4 kJ/mol ( -1309.493488 Hartree)
Energy+ZPE= 186.5 kJ/mol ZPE= 0.0082008
CONNECTIONS:
o TS67 (188.0) o EQ4
o TS191 (186.6) o EQ20
o TS235 (448.2) o EQ72
o UDC20 o
[ EQ29 ] C1 ENERGY= 189.7 kJ/mol ( -1309.492248 Hartree)
Energy+ZPE= 190.0 kJ/mol ZPE= 0.0082826
CONNECTIONS:
o TS24 (241.9) o EQ0
o TS202 (253.0) o EQ22
o TS203 (210.2) o EQ22
o TS211 (192.2) o EQ23
[ EQ30 ] C1 ENERGY= 197.9 kJ/mol ( -1309.489124 Hartree)
Energy+ZPE= 198.9 kJ/mol ZPE= 0.0085475
CONNECTIONS:
o TS112 (198.0) o EQ7
[ EQ31 ] C1 ENERGY= 202.9 kJ/mol ( -1309.487232 Hartree)
Energy+ZPE= 204.8 kJ/mol ZPE= 0.0088848
CONNECTIONS:
o TS25 (365.2) o EQ0
o TS85 (295.1) o EQ5
o TS143 (440.8) o EQ9
o TS144 (369.9) o EQ9
o TS162 (345.1) o EQ15
o TS218 (513.7) o EQ24
o TS219 (372.1) o EQ24
o TS220 (367.2) o EQ24
o TS221 (264.4) o EQ24
o TS236 (799.8) o EQ31
o TS237 (460.2) o EQ31
o TS238 (408.1) o EQ31
o TS239 (276.6) o EQ31
o TS240 (239.4) o EQ31
o TS241 (408.5) o EQ36
o TS242 (391.8) o EQ36
o TS243 (356.8) o EQ36
o TS244 (312.2) o EQ36
o TS245 (276.7) o EQ43
o TS246 (337.1) o EQ47
o TS247 (362.8) o EQ51
o TS248 (345.0) o EQ51
o TS249 (325.2) o EQ55
o TS250 (318.9) o EQ57
o TS251 (603.5) o EQ68
o TS252 (681.1) o EQ79
o TS253 (614.3) o EQ79
[ EQ32 ] Cs ENERGY= 215.5 kJ/mol ( -1309.482408 Hartree)
Energy+ZPE= 213.8 kJ/mol ZPE= 0.0075351
CONNECTIONS:
o TS26 (505.5) o EQ0
o TS68 (295.5) o EQ4
o TS128 (250.8) o EQ8
o TS254 (329.5) o EQ58
o TS255 (369.6) o EQ61
[ EQ33 ] C1 ENERGY= 217.8 kJ/mol ( -1309.481544 Hartree)
Energy+ZPE= 215.3 kJ/mol ZPE= 0.0072062
CONNECTIONS:
o TS183 (218.7) o EQ19
o TS204 (226.3) o EQ22
o TS256 (220.9) o EQ33
o TS257 (223.7) o EQ35
[ EQ34 ] Cs ENERGY= 218.5 kJ/mol ( -1309.481286 Hartree)
Energy+ZPE= 218.0 kJ/mol ZPE= 0.0079919
CONNECTIONS:
o TS69 (258.5) o EQ4
o TS129 (235.1) o EQ8
o TS258 (366.7) o EQ34
o TS259 (259.5) o EQ41
o TS260 (435.3) o EQ59
o TS261 (427.2) o EQ61
o UDC21 o
o UDC22 o
[ EQ35 ] C1 ENERGY= 219.8 kJ/mol ( -1309.480780 Hartree)
Energy+ZPE= 216.8 kJ/mol ZPE= 0.0070053
CONNECTIONS:
o TS130 (222.9) o EQ8
o TS184 (219.8) o EQ19
o TS257 (223.7) o EQ33
[ EQ36 ] Cs ENERGY= 233.6 kJ/mol ( -1309.475517 Hartree)
Energy+ZPE= 233.0 kJ/mol ZPE= 0.0079459
CONNECTIONS:
o TS113 (325.7) o EQ7
o TS114 (295.7) o EQ7
o TS241 (408.5) o EQ31
o TS242 (391.8) o EQ31
o TS243 (356.8) o EQ31
o TS244 (312.2) o EQ31
o TS262 (255.3) o EQ42
o TS263 (287.9) o EQ45
o TS264 (318.6) o EQ54
o TS265 (427.4) o EQ62
o TS266 (405.4) o EQ65
o UDC23 o
[ EQ37 ] Cs ENERGY= 233.8 kJ/mol ( -1309.475441 Hartree)
Energy+ZPE= 234.0 kJ/mol ZPE= 0.0082288
CONNECTIONS:
o TS35 (402.2) o EQ1
o TS175 (280.0) o EQ17
o TS205 (265.9) o EQ22
o TS267 (316.5) o EQ50
o UDC24 o
[ EQ38 ] C1 ENERGY= 235.3 kJ/mol ( -1309.474864 Hartree)
Energy+ZPE= 234.2 kJ/mol ZPE= 0.0077411
CONNECTIONS:
o TS27 (267.0) o EQ0
o TS96 (380.5) o EQ6
o TS163 (304.9) o EQ15
o TS164 (304.5) o EQ15
o TS165 (302.4) o EQ15
o TS212 (309.7) o EQ23
o TS222 (305.1) o EQ24
o TS223 (290.8) o EQ24
o TS268 (443.1) o EQ41
o TS269 (397.8) o EQ47
o TS270 (366.6) o EQ60
[ EQ39 ] Cs ENERGY= 243.2 kJ/mol ( -1309.471874 Hartree)
Energy+ZPE= 241.3 kJ/mol ZPE= 0.0074338
CONNECTIONS:
o TS70 (258.5) o EQ4
o TS131 (244.6) o EQ8
o TS185 (264.2) o EQ19
o TS271 (357.5) o EQ47
[ EQ40 ] Cs ENERGY= 244.8 kJ/mol ( -1309.471258 Hartree)
Energy+ZPE= 242.9 kJ/mol ZPE= 0.0074377
CONNECTIONS:
o TS86 (275.1) o EQ5
o TS186 (281.3) o EQ19
o TS187 (280.2) o EQ19
[ EQ41 ] Cs ENERGY= 249.5 kJ/mol ( -1309.469485 Hartree)
Energy+ZPE= 248.7 kJ/mol ZPE= 0.0078771
CONNECTIONS:
o TS71 (284.6) o EQ4
o TS192 (298.5) o EQ20
o TS259 (259.5) o EQ34
o TS268 (443.1) o EQ38
[ EQ42 ] Cs ENERGY= 255.3 kJ/mol ( -1309.467278 Hartree)
Energy+ZPE= 253.6 kJ/mol ZPE= 0.0075343
CONNECTIONS:
o TS262 (255.3) o EQ36
[ EQ43 ] C1 ENERGY= 256.5 kJ/mol ( -1309.466805 Hartree)
Energy+ZPE= 255.9 kJ/mol ZPE= 0.0079254
CONNECTIONS:
o TS28 (306.0) o EQ0
o TS132 (272.2) o EQ8
o TS166 (332.2) o EQ15
o TS167 (313.5) o EQ15
o TS245 (276.7) o EQ31
o TS272 (611.6) o EQ43
o TS273 (548.5) o EQ43
o TS274 (310.3) o EQ47
o TS275 (390.2) o EQ48
o TS276 (559.4) o EQ78
[ EQ44 ] Cs ENERGY= 262.2 kJ/mol ( -1309.464634 Hartree)
Energy+ZPE= 263.0 kJ/mol ZPE= 0.0084581
CONNECTIONS:
o TS54 (395.9) o EQ3
o TS72 (268.3) o EQ4
o TS176 (269.3) o EQ17
o TS277 (278.8) o EQ46
o TS278 (291.5) o EQ50
o TS279 (397.6) o EQ68
[ EQ45 ] C1 ENERGY= 267.2 kJ/mol ( -1309.462724 Hartree)
Energy+ZPE= 266.8 kJ/mol ZPE= 0.0079979
CONNECTIONS:
o TS115 (327.5) o EQ7
o TS232 (282.3) o EQ25
o TS234 (633.9) o EQ26
o TS263 (287.9) o EQ36
o TS280 (303.6) o EQ45
[ EQ46 ] Cs ENERGY= 268.8 kJ/mol ( -1309.462132 Hartree)
Energy+ZPE= 269.6 kJ/mol ZPE= 0.0084731
CONNECTIONS:
o TS188 (297.7) o EQ19
o TS277 (278.8) o EQ44
o TS281 (311.0) o EQ50
[ EQ47 ] C1 ENERGY= 269.3 kJ/mol ( -1309.461917 Hartree)
Energy+ZPE= 269.2 kJ/mol ZPE= 0.0081295
CONNECTIONS:
o TS168 (305.1) o EQ15
o TS246 (337.1) o EQ31
o TS269 (397.8) o EQ38
o TS271 (357.5) o EQ39
o TS274 (310.3) o EQ43
o TS282 (347.0) o EQ47
o TS283 (305.1) o EQ47
o TS284 (334.3) o EQ57
o TS285 (361.6) o EQ61
o TS286 (398.9) o EQ63
o TS287 (425.0) o EQ72
o UDC25 o
[ EQ48 ] C1 ENERGY= 273.0 kJ/mol ( -1309.460533 Hartree)
Energy+ZPE= 272.6 kJ/mol ZPE= 0.0079971
CONNECTIONS:
o TS45 (300.4) o EQ2
o TS146 (411.4) o EQ10
o TS189 (327.3) o EQ19
o TS206 (358.1) o EQ22
o TS207 (355.6) o EQ22
o TS208 (341.8) o EQ22
o TS224 (373.0) o EQ24
o TS225 (321.6) o EQ24
o TS275 (390.2) o EQ43
[ EQ49 ] C1 ENERGY= 276.5 kJ/mol ( -1309.459199 Hartree)
Energy+ZPE= 273.6 kJ/mol ZPE= 0.0070687
CONNECTIONS:
o TS87 (278.3) o EQ5
o TS209 (280.4) o EQ22
o TS288 (276.9) o EQ49
o TS289 (310.0) o DDC5
[ EQ50 ] Cs ENERGY= 288.6 kJ/mol ( -1309.454562 Hartree)
Energy+ZPE= 289.3 kJ/mol ZPE= 0.0084153
CONNECTIONS:
o TS55 (417.3) o EQ3
o TS267 (316.5) o EQ37
o TS278 (291.5) o EQ44
o TS281 (311.0) o EQ46
[ EQ51 ] Cs ENERGY= 289.0 kJ/mol ( -1309.454421 Hartree)
Energy+ZPE= 288.7 kJ/mol ZPE= 0.0080620
CONNECTIONS:
o TS133 (309.1) o EQ8
o TS177 (308.0) o EQ17
o TS247 (362.8) o EQ31
o TS248 (345.0) o EQ31
o TS290 (495.2) o EQ66
o TS291 (558.6) o EQ77
o TS292 (558.4) o EQ77
o UDC26 o
o UDC27 o
[ EQ52 ] Cs ENERGY= 293.2 kJ/mol ( -1309.452825 Hartree)
Energy+ZPE= 293.1 kJ/mol ZPE= 0.0081395
CONNECTIONS:
o TS88 (332.4) o EQ5
o TS89 (307.6) o EQ5
o TS134 (300.3) o EQ8
o TS293 (492.5) o EQ76
o UDC28 o
[ EQ53 ] Cs ENERGY= 295.1 kJ/mol ( -1309.452118 Hartree)
Energy+ZPE= 294.2 kJ/mol ZPE= 0.0078111
CONNECTIONS:
o TS46 (312.7) o EQ2
o TS116 (441.1) o EQ7
o TS294 (296.2) o EQ53
o UDC29 o
o UDC30 o
[ EQ54 ] C1 ENERGY= 299.0 kJ/mol ( -1309.450629 Hartree)
Energy+ZPE= 297.6 kJ/mol ZPE= 0.0076258
CONNECTIONS:
o TS117 (322.8) o EQ7
o TS118 (310.2) o EQ7
o TS264 (318.6) o EQ36
o TS295 (310.6) o EQ54
[ EQ55 ] Cs ENERGY= 301.2 kJ/mol ( -1309.449785 Hartree)
Energy+ZPE= 301.1 kJ/mol ZPE= 0.0081305
CONNECTIONS:
o TS226 (573.4) o EQ24
o TS227 (367.7) o EQ24
o TS249 (325.2) o EQ31
o TS296 (403.1) o EQ57
o TS297 (405.1) o EQ69
o UDC31 o
o UDC32 o
[ EQ56 ] Cs ENERGY= 312.9 kJ/mol ( -1309.445311 Hartree)
Energy+ZPE= 310.4 kJ/mol ZPE= 0.0072070
CONNECTIONS:
o TS90 (405.5) o EQ5
o TS91 (336.3) o EQ5
o TS298 (339.7) o EQ58
o TS299 (329.9) o EQ60
o TS300 (328.5) o DDC6
[ EQ57 ] Cs ENERGY= 318.8 kJ/mol ( -1309.443095 Hartree)
Energy+ZPE= 316.9 kJ/mol ZPE= 0.0074522
CONNECTIONS:
o TS250 (318.9) o EQ31
o TS284 (334.3) o EQ47
o TS296 (403.1) o EQ55
[ EQ58 ] C1 ENERGY= 324.9 kJ/mol ( -1309.440741 Hartree)
Energy+ZPE= 324.1 kJ/mol ZPE= 0.0078508
CONNECTIONS:
o TS135 (325.7) o EQ8
o TS254 (329.5) o EQ32
o TS298 (339.7) o EQ56
o TS301 (384.6) o EQ62
[ EQ59 ] Cooh ENERGY= 328.3 kJ/mol ( -1309.439474 Hartree)
Energy+ZPE= 327.8 kJ/mol ZPE= 0.0079824
CONNECTIONS:
o TS47 (365.5) o EQ2
o TS119 (403.4) o EQ7
o TS260 (435.3) o EQ34
o UDC33 o
o UDC34 o
[ EQ60 ] C1 ENERGY= 329.2 kJ/mol ( -1309.439108 Hartree)
Energy+ZPE= 325.9 kJ/mol ZPE= 0.0068966
CONNECTIONS:
o TS228 (366.0) o EQ24
o TS270 (366.6) o EQ38
o TS299 (329.9) o EQ56
o TS302 (417.8) o EQ72
[ EQ61 ] C1 ENERGY= 336.7 kJ/mol ( -1309.436264 Hartree)
Energy+ZPE= 333.5 kJ/mol ZPE= 0.0069526
CONNECTIONS:
o TS136 (343.8) o EQ8
o TS255 (369.6) o EQ32
o TS261 (427.2) o EQ34
o TS285 (361.6) o EQ47
o TS303 (344.1) o EQ61
o TS304 (337.9) o EQ61
[ EQ62 ] C1 ENERGY= 339.8 kJ/mol ( -1309.435090 Hartree)
Energy+ZPE= 339.6 kJ/mol ZPE= 0.0080969
CONNECTIONS:
o TS148 (360.8) o EQ11
o TS149 (343.3) o EQ11
o TS265 (427.4) o EQ36
o TS301 (384.6) o EQ58
o TS305 (371.2) o EQ62
o TS306 (396.1) o EQ66
o UDC35 o
[ EQ63 ] C1 ENERGY= 351.2 kJ/mol ( -1309.430747 Hartree)
Energy+ZPE= 349.8 kJ/mol ZPE= 0.0076144
CONNECTIONS:
o TS120 (354.5) o EQ7
o TS286 (398.9) o EQ47
o TS307 (366.9) o EQ65
o TS308 (360.9) o EQ65
[ EQ64 ] Cs ENERGY= 353.0 kJ/mol ( -1309.430042 Hartree)
Energy+ZPE= 352.7 kJ/mol ZPE= 0.0080601
CONNECTIONS:
o TS309 (390.8) o EQ69
o TS310 (393.1) o EQ70
o UDC36 o
[ EQ65 ] C1 ENERGY= 360.1 kJ/mol ( -1309.427344 Hartree)
Energy+ZPE= 358.2 kJ/mol ZPE= 0.0074379
CONNECTIONS:
o TS266 (405.4) o EQ36
o TS307 (366.9) o EQ63
o TS308 (360.9) o EQ63
[ EQ66 ] Cs ENERGY= 365.8 kJ/mol ( -1309.425166 Hartree)
Energy+ZPE= 365.1 kJ/mol ZPE= 0.0078933
CONNECTIONS:
o TS29 (504.1) o EQ0
o TS30 (396.5) o EQ0
o TS290 (495.2) o EQ51
o TS306 (396.1) o EQ62
o TS311 (369.3) o EQ66
o UDC37 o
[ EQ67 ] Cooh ENERGY= 369.2 kJ/mol ( -1309.423881 Hartree)
Energy+ZPE= 369.2 kJ/mol ZPE= 0.0081491
CONNECTIONS:
o UDC38 o
[ EQ68 ] Cs ENERGY= 384.0 kJ/mol ( -1309.418227 Hartree)
Energy+ZPE= 381.6 kJ/mol ZPE= 0.0072395
CONNECTIONS:
o TS56 (395.6) o EQ3
o TS121 (430.4) o EQ7
o TS122 (400.5) o EQ7
o TS190 (413.1) o EQ19
o TS229 (442.2) o EQ24
o TS251 (603.5) o EQ31
o TS279 (397.6) o EQ44
o TS312 (514.7) o EQ68
[ EQ69 ] Cs ENERGY= 388.3 kJ/mol ( -1309.416601 Hartree)
Energy+ZPE= 387.5 kJ/mol ZPE= 0.0078498
CONNECTIONS:
o TS92 (390.5) o EQ5
o TS297 (405.1) o EQ55
o TS309 (390.8) o EQ64
[ EQ70 ] Cs ENERGY= 389.5 kJ/mol ( -1309.416143 Hartree)
Energy+ZPE= 387.4 kJ/mol ZPE= 0.0073676
CONNECTIONS:
o TS310 (393.1) o EQ64
[ EQ71 ] Cs ENERGY= 404.5 kJ/mol ( -1309.410420 Hartree)
Energy+ZPE= 402.8 kJ/mol ZPE= 0.0075067
CONNECTIONS:
o TS123 (447.1) o EQ7
o TS313 (452.0) o EQ74
[ EQ72 ] Cs ENERGY= 415.1 kJ/mol ( -1309.406385 Hartree)
Energy+ZPE= 412.6 kJ/mol ZPE= 0.0072100
CONNECTIONS:
o TS169 (421.3) o EQ15
o TS235 (448.2) o EQ28
o TS287 (425.0) o EQ47
o TS302 (417.8) o EQ60
[ EQ73 ] C1 ENERGY= 426.0 kJ/mol ( -1309.402237 Hartree)
Energy+ZPE= 423.2 kJ/mol ZPE= 0.0070982
CONNECTIONS:
o TS31 (426.3) o EQ0
o TS93 (426.1) o EQ5
o TS314 (426.9) o EQ73
o UDC39 o
[ EQ74 ] Cs ENERGY= 429.0 kJ/mol ( -1309.401097 Hartree)
Energy+ZPE= 427.2 kJ/mol ZPE= 0.0074611
CONNECTIONS:
o TS233 (440.4) o EQ25
o TS313 (452.0) o EQ71
o UDC40 o
o UDC41 o
[ EQ75 ] Cs ENERGY= 456.0 kJ/mol ( -1309.390821 Hartree)
Energy+ZPE= 451.4 kJ/mol ZPE= 0.0064232
CONNECTIONS:
o TS32 (491.1) o EQ0
o TS48 (456.1) o EQ2
[ EQ76 ] C1 ENERGY= 461.0 kJ/mol ( -1309.388920 Hartree)
Energy+ZPE= 457.2 kJ/mol ZPE= 0.0067233
CONNECTIONS:
o TS94 (461.2) o EQ5
o TS193 (492.3) o EQ20
o TS230 (461.4) o EQ24
o TS293 (492.5) o EQ52
[ EQ77 ] Cs ENERGY= 543.3 kJ/mol ( -1309.357586 Hartree)
Energy+ZPE= 539.9 kJ/mol ZPE= 0.0068837
CONNECTIONS:
o TS291 (558.6) o EQ51
o TS292 (558.4) o EQ51
o TS315 (544.0) o EQ77
o TS316 (561.3) o DDC7
o UDC42 o
o UDC43 o
[ EQ78 ] C1 ENERGY= 559.1 kJ/mol ( -1309.351563 Hartree)
Energy+ZPE= 553.7 kJ/mol ZPE= 0.0060991
CONNECTIONS:
o TS276 (559.4) o EQ43
o TS317 (607.4) o EQ78
[ EQ79 ] Cs ENERGY= 607.6 kJ/mol ( -1309.333085 Hartree)
Energy+ZPE= 605.0 kJ/mol ZPE= 0.0071612
CONNECTIONS:
o TS252 (681.1) o EQ31
o TS253 (614.3) o EQ31
o UDC44 o
[ TS0 ] Animation C1 ENERGY= 548.6 kJ/mol
Energy+ZPE= 542.9 kJ/mol ZPE= 0.0059864
CONNECTIONS:
o EQ0 o EQ0
[ TS1 ] Animation C1 ENERGY= 43.1 kJ/mol
Energy+ZPE= 42.2 kJ/mol ZPE= 0.0078247
CONNECTIONS:
o EQ0 o EQ1
[ TS2 ] Animation C1 ENERGY= 129.1 kJ/mol
Energy+ZPE= 129.8 kJ/mol ZPE= 0.0084439
CONNECTIONS:
o EQ0 o EQ2
[ TS3 ] Animation Cs ENERGY= 236.5 kJ/mol
Energy+ZPE= 234.0 kJ/mol ZPE= 0.0072080
CONNECTIONS:
o EQ0 o EQ3
[ TS4 ] Animation Cs ENERGY= 156.0 kJ/mol
Energy+ZPE= 155.6 kJ/mol ZPE= 0.0080198
CONNECTIONS:
o EQ0 o EQ3
[ TS5 ] Animation C1 ENERGY= 228.6 kJ/mol
Energy+ZPE= 226.3 kJ/mol ZPE= 0.0072883
CONNECTIONS:
o EQ0 o EQ4
[ TS6 ] Animation C1 ENERGY= 181.3 kJ/mol
Energy+ZPE= 180.8 kJ/mol ZPE= 0.0079690
CONNECTIONS:
o EQ0 o EQ5
[ TS7 ] Animation Cs ENERGY= 157.2 kJ/mol
Energy+ZPE= 157.4 kJ/mol ZPE= 0.0082607
CONNECTIONS:
o EQ0 o EQ6
[ TS8 ] Animation C1 ENERGY= 182.6 kJ/mol
Energy+ZPE= 181.5 kJ/mol ZPE= 0.0077527
CONNECTIONS:
o EQ0 o EQ7
[ TS9 ] Animation C1 ENERGY= 257.4 kJ/mol
Energy+ZPE= 256.3 kJ/mol ZPE= 0.0077295
CONNECTIONS:
o EQ0 o EQ8
[ TS10 ] Animation C1 ENERGY= 295.0 kJ/mol
Energy+ZPE= 292.4 kJ/mol ZPE= 0.0071582
CONNECTIONS:
o EQ0 o EQ11
[ TS11 ] Animation Cs ENERGY= 158.4 kJ/mol
Energy+ZPE= 156.4 kJ/mol ZPE= 0.0074224
CONNECTIONS:
o EQ0 o EQ13
[ TS12 ] Animation C1 ENERGY= 114.0 kJ/mol
Energy+ZPE= 110.9 kJ/mol ZPE= 0.0070031
CONNECTIONS:
o EQ0 o EQ14
[ TS13 ] Animation C1 ENERGY= 126.4 kJ/mol
Energy+ZPE= 127.4 kJ/mol ZPE= 0.0085301
CONNECTIONS:
o EQ0 o EQ16
[ TS14 ] Animation C1 ENERGY= 173.2 kJ/mol
Energy+ZPE= 172.8 kJ/mol ZPE= 0.0080157
CONNECTIONS:
o EQ0 o EQ17
[ TS15 ] Animation C1 ENERGY= 110.2 kJ/mol
Energy+ZPE= 106.4 kJ/mol ZPE= 0.0067119
CONNECTIONS:
o EQ0 o EQ18
[ TS16 ] Animation C1 ENERGY= 199.8 kJ/mol
Energy+ZPE= 197.2 kJ/mol ZPE= 0.0071917
CONNECTIONS:
o EQ0 o EQ21
[ TS17 ] Animation C1 ENERGY= 221.2 kJ/mol
Energy+ZPE= 218.6 kJ/mol ZPE= 0.0071833
CONNECTIONS:
o EQ0 o EQ22
[ TS18 ] Animation C1 ENERGY= 152.1 kJ/mol
Energy+ZPE= 149.8 kJ/mol ZPE= 0.0072792
CONNECTIONS:
o EQ0 o EQ22
[ TS19 ] Animation C1 ENERGY= 327.8 kJ/mol
Energy+ZPE= 325.6 kJ/mol ZPE= 0.0073292
CONNECTIONS:
o EQ0 o EQ23
[ TS20 ] Animation C1 ENERGY= 208.6 kJ/mol
Energy+ZPE= 206.3 kJ/mol ZPE= 0.0072777
CONNECTIONS:
o EQ0 o EQ23
[ TS21 ] Animation C1 ENERGY= 152.4 kJ/mol
Energy+ZPE= 152.0 kJ/mol ZPE= 0.0079958
CONNECTIONS:
o EQ0 o EQ23
[ TS22 ] Animation C1 ENERGY= 238.0 kJ/mol
Energy+ZPE= 234.7 kJ/mol ZPE= 0.0069271
CONNECTIONS:
o EQ0 o EQ24
[ TS23 ] Animation C1 ENERGY= 217.1 kJ/mol
Energy+ZPE= 215.6 kJ/mol ZPE= 0.0075976
CONNECTIONS:
o EQ0 o EQ27
[ TS24 ] Animation C1 ENERGY= 241.9 kJ/mol
Energy+ZPE= 238.2 kJ/mol ZPE= 0.0067543
CONNECTIONS:
o EQ0 o EQ29
[ TS25 ] Animation C1 ENERGY= 365.2 kJ/mol
Energy+ZPE= 362.6 kJ/mol ZPE= 0.0071649
CONNECTIONS:
o EQ0 o EQ31
[ TS26 ] Animation C1 ENERGY= 505.5 kJ/mol
Energy+ZPE= 501.1 kJ/mol ZPE= 0.0064932
CONNECTIONS:
o EQ0 o EQ32
[ TS27 ] Animation C1 ENERGY= 267.0 kJ/mol
Energy+ZPE= 263.9 kJ/mol ZPE= 0.0070024
CONNECTIONS:
o EQ0 o EQ38
[ TS28 ] Animation C1 ENERGY= 306.0 kJ/mol
Energy+ZPE= 304.4 kJ/mol ZPE= 0.0075420
CONNECTIONS:
o EQ0 o EQ43
[ TS29 ] Animation Cs ENERGY= 504.1 kJ/mol
Energy+ZPE= 501.6 kJ/mol ZPE= 0.0072060
CONNECTIONS:
o EQ0 o EQ66
[ TS30 ] Animation C1 ENERGY= 396.5 kJ/mol
Energy+ZPE= 395.0 kJ/mol ZPE= 0.0075922
CONNECTIONS:
o EQ0 o EQ66
[ TS31 ] Animation C1 ENERGY= 426.3 kJ/mol
Energy+ZPE= 423.3 kJ/mol ZPE= 0.0070076
CONNECTIONS:
o EQ0 o EQ73
[ TS32 ] Animation C1 ENERGY= 491.1 kJ/mol
Energy+ZPE= 486.8 kJ/mol ZPE= 0.0065389
CONNECTIONS:
o EQ0 o EQ75
[ TS33 ] Animation Cs ENERGY= 99.5 kJ/mol
Energy+ZPE= 99.4 kJ/mol ZPE= 0.0081366
CONNECTIONS:
o EQ1 o EQ6
[ TS34 ] Animation C1 ENERGY= 136.7 kJ/mol
Energy+ZPE= 136.3 kJ/mol ZPE= 0.0079962
CONNECTIONS:
o EQ1 o EQ12
[ TS35 ] Animation Cs ENERGY= 402.2 kJ/mol
Energy+ZPE= 397.2 kJ/mol ZPE= 0.0062480
CONNECTIONS:
o EQ1 o EQ37
[ TS36 ] Animation C1 ENERGY= 206.9 kJ/mol
Energy+ZPE= 206.0 kJ/mol ZPE= 0.0078346
CONNECTIONS:
o EQ2 o EQ3
[ TS37 ] Animation C1 ENERGY= 208.4 kJ/mol
Energy+ZPE= 207.2 kJ/mol ZPE= 0.0077039
CONNECTIONS:
o EQ2 o EQ4
[ TS38 ] Animation C1 ENERGY= 168.9 kJ/mol
Energy+ZPE= 169.3 kJ/mol ZPE= 0.0083220
CONNECTIONS:
o EQ2 o EQ7
[ TS39 ] Animation C1 ENERGY= 208.4 kJ/mol
Energy+ZPE= 205.9 kJ/mol ZPE= 0.0072229
CONNECTIONS:
o EQ2 o EQ12
[ TS40 ] Animation C1 ENERGY= 177.7 kJ/mol
Energy+ZPE= 176.4 kJ/mol ZPE= 0.0076698
CONNECTIONS:
o EQ2 o EQ16
[ TS41 ] Animation C1 ENERGY= 468.5 kJ/mol
Energy+ZPE= 463.5 kJ/mol ZPE= 0.0062547
CONNECTIONS:
o EQ2 o EQ27
[ TS42 ] Animation C1 ENERGY= 365.7 kJ/mol
Energy+ZPE= 361.0 kJ/mol ZPE= 0.0063652
CONNECTIONS:
o EQ2 o EQ27
[ TS43 ] Animation C1 ENERGY= 333.4 kJ/mol
Energy+ZPE= 329.5 kJ/mol ZPE= 0.0066788
CONNECTIONS:
o EQ2 o EQ27
[ TS44 ] Animation Cs ENERGY= 309.8 kJ/mol
Energy+ZPE= 306.8 kJ/mol ZPE= 0.0070382
CONNECTIONS:
o EQ2 o EQ27
[ TS45 ] Animation C1 ENERGY= 300.4 kJ/mol
Energy+ZPE= 298.1 kJ/mol ZPE= 0.0072848
CONNECTIONS:
o EQ2 o EQ48
[ TS46 ] Animation C1 ENERGY= 312.7 kJ/mol
Energy+ZPE= 310.5 kJ/mol ZPE= 0.0073275
CONNECTIONS:
o EQ2 o EQ53
[ TS47 ] Animation C1 ENERGY= 365.5 kJ/mol
Energy+ZPE= 363.3 kJ/mol ZPE= 0.0073283
CONNECTIONS:
o EQ2 o EQ59
[ TS48 ] Animation Cs ENERGY= 456.1 kJ/mol
Energy+ZPE= 451.4 kJ/mol ZPE= 0.0063573
CONNECTIONS:
o EQ2 o EQ75
[ TS49 ] Animation C1 ENERGY= 101.7 kJ/mol
Energy+ZPE= 99.1 kJ/mol ZPE= 0.0071696
CONNECTIONS:
o EQ3 o EQ10
[ TS50 ] Animation C1 ENERGY= 239.9 kJ/mol
Energy+ZPE= 238.1 kJ/mol ZPE= 0.0074753
CONNECTIONS:
o EQ3 o EQ17
[ TS51 ] Animation C1 ENERGY= 239.6 kJ/mol
Energy+ZPE= 236.1 kJ/mol ZPE= 0.0068503
CONNECTIONS:
o EQ3 o EQ17
[ TS52 ] Animation Cs ENERGY= 111.4 kJ/mol
Energy+ZPE= 107.4 kJ/mol ZPE= 0.0066342
CONNECTIONS:
o EQ3 o EQ18
[ TS53 ] Animation C1 ENERGY= 350.9 kJ/mol
Energy+ZPE= 347.3 kJ/mol ZPE= 0.0067898
CONNECTIONS:
o EQ3 o EQ24
[ TS54 ] Animation C1 ENERGY= 395.9 kJ/mol
Energy+ZPE= 392.9 kJ/mol ZPE= 0.0070277
CONNECTIONS:
o EQ3 o EQ44
[ TS55 ] Animation Cs ENERGY= 417.3 kJ/mol
Energy+ZPE= 413.7 kJ/mol ZPE= 0.0067921
CONNECTIONS:
o EQ3 o EQ50
[ TS56 ] Animation C1 ENERGY= 395.6 kJ/mol
Energy+ZPE= 393.0 kJ/mol ZPE= 0.0071756
CONNECTIONS:
o EQ3 o EQ68
[ TS57 ] Animation Cs ENERGY= 264.2 kJ/mol
Energy+ZPE= 263.6 kJ/mol ZPE= 0.0079479
CONNECTIONS:
o EQ4 o EQ4
[ TS58 ] Animation Cs ENERGY= 260.7 kJ/mol
Energy+ZPE= 256.5 kJ/mol ZPE= 0.0065560
CONNECTIONS:
o EQ4 o EQ4
[ TS59 ] Animation C1 ENERGY= 69.9 kJ/mol
Energy+ZPE= 71.0 kJ/mol ZPE= 0.0085690
CONNECTIONS:
o EQ4 o EQ5
[ TS60 ] Animation C1 ENERGY= 327.3 kJ/mol
Energy+ZPE= 322.9 kJ/mol ZPE= 0.0064777
CONNECTIONS:
o EQ4 o EQ7
[ TS61 ] Animation C1 ENERGY= 224.6 kJ/mol
Energy+ZPE= 223.4 kJ/mol ZPE= 0.0077090
CONNECTIONS:
o EQ4 o EQ12
[ TS62 ] Animation C1 ENERGY= 201.4 kJ/mol
Energy+ZPE= 198.3 kJ/mol ZPE= 0.0070011
CONNECTIONS:
o EQ4 o EQ15
[ TS63 ] Animation C1 ENERGY= 228.7 kJ/mol
Energy+ZPE= 226.9 kJ/mol ZPE= 0.0074668
CONNECTIONS:
o EQ4 o EQ19
[ TS64 ] Animation C1 ENERGY= 224.4 kJ/mol
Energy+ZPE= 221.5 kJ/mol ZPE= 0.0070533
CONNECTIONS:
o EQ4 o EQ22
[ TS65 ] Animation C1 ENERGY= 210.9 kJ/mol
Energy+ZPE= 209.1 kJ/mol ZPE= 0.0074678
CONNECTIONS:
o EQ4 o EQ22
[ TS66 ] Animation C1 ENERGY= 201.5 kJ/mol
Energy+ZPE= 200.7 kJ/mol ZPE= 0.0078672
CONNECTIONS:
o EQ4 o EQ24
[ TS67 ] Animation C1 ENERGY= 188.0 kJ/mol
Energy+ZPE= 187.7 kJ/mol ZPE= 0.0080360
CONNECTIONS:
o EQ4 o EQ28
[ TS68 ] Animation Cs ENERGY= 295.5 kJ/mol
Energy+ZPE= 292.7 kJ/mol ZPE= 0.0070877
CONNECTIONS:
o EQ4 o EQ32
[ TS69 ] Animation C1 ENERGY= 258.5 kJ/mol
Energy+ZPE= 256.4 kJ/mol ZPE= 0.0073590
CONNECTIONS:
o EQ4 o EQ34
[ TS70 ] Animation C1 ENERGY= 258.5 kJ/mol
Energy+ZPE= 255.6 kJ/mol ZPE= 0.0070761
CONNECTIONS:
o EQ4 o EQ39
[ TS71 ] Animation C1 ENERGY= 284.6 kJ/mol
Energy+ZPE= 282.8 kJ/mol ZPE= 0.0074743
CONNECTIONS:
o EQ4 o EQ41
[ TS72 ] Animation C1 ENERGY= 268.3 kJ/mol
Energy+ZPE= 268.4 kJ/mol ZPE= 0.0081920
CONNECTIONS:
o EQ4 o EQ44
[ TS73 ] Animation Cs ENERGY= 310.2 kJ/mol
Energy+ZPE= 304.3 kJ/mol ZPE= 0.0059338
CONNECTIONS:
o EQ4 o DDC0
[ TS74 ] Animation Cs ENERGY= 235.9 kJ/mol
Energy+ZPE= 232.2 kJ/mol ZPE= 0.0067675
CONNECTIONS:
o EQ5 o EQ5
[ TS75 ] Animation Cs ENERGY= 48.7 kJ/mol
Energy+ZPE= 49.5 kJ/mol ZPE= 0.0084518
CONNECTIONS:
o EQ5 o EQ5
[ TS76 ] Animation C1 ENERGY= 330.5 kJ/mol
Energy+ZPE= 325.9 kJ/mol ZPE= 0.0064311
CONNECTIONS:
o EQ5 o EQ7
[ TS77 ] Animation C1 ENERGY= 249.6 kJ/mol
Energy+ZPE= 248.9 kJ/mol ZPE= 0.0079111
CONNECTIONS:
o EQ5 o EQ8
[ TS78 ] Animation C1 ENERGY= 200.1 kJ/mol
Energy+ZPE= 198.6 kJ/mol ZPE= 0.0075848
CONNECTIONS:
o EQ5 o EQ8
[ TS79 ] Animation C1 ENERGY= 231.5 kJ/mol
Energy+ZPE= 228.5 kJ/mol ZPE= 0.0070225
CONNECTIONS:
o EQ5 o EQ15
[ TS80 ] Animation C1 ENERGY= 226.2 kJ/mol
Energy+ZPE= 224.9 kJ/mol ZPE= 0.0076570
CONNECTIONS:
o EQ5 o EQ17
[ TS81 ] Animation C1 ENERGY= 151.1 kJ/mol
Energy+ZPE= 150.8 kJ/mol ZPE= 0.0080498
CONNECTIONS:
o EQ5 o EQ20
[ TS82 ] Animation C1 ENERGY= 169.6 kJ/mol
Energy+ZPE= 167.2 kJ/mol ZPE= 0.0072661
CONNECTIONS:
o EQ5 o EQ22
[ TS83 ] Animation C1 ENERGY= 139.3 kJ/mol
Energy+ZPE= 140.2 kJ/mol ZPE= 0.0085206
CONNECTIONS:
o EQ5 o EQ23
[ TS84 ] Animation C1 ENERGY= 187.2 kJ/mol
Energy+ZPE= 186.5 kJ/mol ZPE= 0.0078904
CONNECTIONS:
o EQ5 o EQ24
[ TS85 ] Animation C1 ENERGY= 295.1 kJ/mol
Energy+ZPE= 295.0 kJ/mol ZPE= 0.0081252
CONNECTIONS:
o EQ5 o EQ31
[ TS86 ] Animation Cs ENERGY= 275.1 kJ/mol
Energy+ZPE= 272.9 kJ/mol ZPE= 0.0073098
CONNECTIONS:
o EQ5 o EQ40
[ TS87 ] Animation C1 ENERGY= 278.3 kJ/mol
Energy+ZPE= 276.1 kJ/mol ZPE= 0.0073376
CONNECTIONS:
o EQ5 o EQ49
[ TS88 ] Animation Cs ENERGY= 332.4 kJ/mol
Energy+ZPE= 332.6 kJ/mol ZPE= 0.0082301
CONNECTIONS:
o EQ5 o EQ52
[ TS89 ] Animation C1 ENERGY= 307.6 kJ/mol
Energy+ZPE= 306.6 kJ/mol ZPE= 0.0077996
CONNECTIONS:
o EQ5 o EQ52
[ TS90 ] Animation C1 ENERGY= 405.5 kJ/mol
Energy+ZPE= 402.9 kJ/mol ZPE= 0.0071807
CONNECTIONS:
o EQ5 o EQ56
[ TS91 ] Animation C1 ENERGY= 336.3 kJ/mol
Energy+ZPE= 333.4 kJ/mol ZPE= 0.0070774
CONNECTIONS:
o EQ5 o EQ56
[ TS92 ] Animation C1 ENERGY= 390.5 kJ/mol
Energy+ZPE= 388.7 kJ/mol ZPE= 0.0074888
CONNECTIONS:
o EQ5 o EQ69
[ TS93 ] Animation C1 ENERGY= 426.1 kJ/mol
Energy+ZPE= 423.1 kJ/mol ZPE= 0.0070184
CONNECTIONS:
o EQ5 o EQ73
[ TS94 ] Animation C1 ENERGY= 461.2 kJ/mol
Energy+ZPE= 457.4 kJ/mol ZPE= 0.0067216
CONNECTIONS:
o EQ5 o EQ76
[ TS95 ] Animation C1 ENERGY= 115.4 kJ/mol
Energy+ZPE= 112.6 kJ/mol ZPE= 0.0071064
CONNECTIONS:
o EQ6 o EQ14
[ TS96 ] Animation C1 ENERGY= 380.5 kJ/mol
Energy+ZPE= 376.3 kJ/mol ZPE= 0.0065833
CONNECTIONS:
o EQ6 o EQ38
[ TS97 ] Animation C1 ENERGY= 428.3 kJ/mol
Energy+ZPE= 423.9 kJ/mol ZPE= 0.0065063
CONNECTIONS:
o EQ7 o EQ7
[ TS98 ] Animation Cs ENERGY= 312.5 kJ/mol
Energy+ZPE= 308.9 kJ/mol ZPE= 0.0068080
CONNECTIONS:
o EQ7 o EQ7
[ TS99 ] Animation C1 ENERGY= 201.0 kJ/mol
Energy+ZPE= 201.6 kJ/mol ZPE= 0.0084121
CONNECTIONS:
o EQ7 o EQ7
[ TS100 ] Animation Cs ENERGY= 94.0 kJ/mol
Energy+ZPE= 93.3 kJ/mol ZPE= 0.0078850
CONNECTIONS:
o EQ7 o EQ7
[ TS101 ] Animation C1 ENERGY= 376.2 kJ/mol
Energy+ZPE= 372.8 kJ/mol ZPE= 0.0068789
CONNECTIONS:
o EQ7 o EQ9
[ TS102 ] Animation C1 ENERGY= 138.9 kJ/mol
Energy+ZPE= 138.8 kJ/mol ZPE= 0.0081312
CONNECTIONS:
o EQ7 o EQ12
[ TS103 ] Animation C1 ENERGY= 286.1 kJ/mol
Energy+ZPE= 283.2 kJ/mol ZPE= 0.0070573
CONNECTIONS:
o EQ7 o EQ15
[ TS104 ] Animation C1 ENERGY= 232.9 kJ/mol
Energy+ZPE= 230.0 kJ/mol ZPE= 0.0070594
CONNECTIONS:
o EQ7 o EQ15
[ TS105 ] Animation C1 ENERGY= 132.9 kJ/mol
Energy+ZPE= 131.9 kJ/mol ZPE= 0.0077872
CONNECTIONS:
o EQ7 o EQ21
[ TS106 ] Animation C1 ENERGY= 303.1 kJ/mol
Energy+ZPE= 300.3 kJ/mol ZPE= 0.0070949
CONNECTIONS:
o EQ7 o EQ24
[ TS107 ] Animation C1 ENERGY= 269.3 kJ/mol
Energy+ZPE= 266.6 kJ/mol ZPE= 0.0071529
CONNECTIONS:
o EQ7 o EQ24
[ TS108 ] Animation C1 ENERGY= 264.0 kJ/mol
Energy+ZPE= 260.4 kJ/mol ZPE= 0.0067760
CONNECTIONS:
o EQ7 o EQ24
[ TS109 ] Animation C1 ENERGY= 241.4 kJ/mol
Energy+ZPE= 238.9 kJ/mol ZPE= 0.0072318
CONNECTIONS:
o EQ7 o EQ24
[ TS110 ] Animation C1 ENERGY= 157.7 kJ/mol
Energy+ZPE= 156.9 kJ/mol ZPE= 0.0078616
CONNECTIONS:
o EQ7 o EQ25
[ TS111 ] Animation Cs ENERGY= 161.2 kJ/mol
Energy+ZPE= 159.9 kJ/mol ZPE= 0.0076610
CONNECTIONS:
o EQ7 o EQ26
[ TS112 ] Animation C1 ENERGY= 198.0 kJ/mol
Energy+ZPE= 198.4 kJ/mol ZPE= 0.0083098
CONNECTIONS:
o EQ7 o EQ30
[ TS113 ] Animation C1 ENERGY= 325.7 kJ/mol
Energy+ZPE= 324.4 kJ/mol ZPE= 0.0076705
CONNECTIONS:
o EQ7 o EQ36
[ TS114 ] Animation C1 ENERGY= 295.7 kJ/mol
Energy+ZPE= 295.0 kJ/mol ZPE= 0.0078885
CONNECTIONS:
o EQ7 o EQ36
[ TS115 ] Animation C1 ENERGY= 327.5 kJ/mol
Energy+ZPE= 325.7 kJ/mol ZPE= 0.0074875
CONNECTIONS:
o EQ7 o EQ45
[ TS116 ] Animation C1 ENERGY= 441.1 kJ/mol
Energy+ZPE= 437.6 kJ/mol ZPE= 0.0068204
CONNECTIONS:
o EQ7 o EQ53
[ TS117 ] Animation C1 ENERGY= 322.8 kJ/mol
Energy+ZPE= 319.7 kJ/mol ZPE= 0.0069970
CONNECTIONS:
o EQ7 o EQ54
[ TS118 ] Animation C1 ENERGY= 310.2 kJ/mol
Energy+ZPE= 307.6 kJ/mol ZPE= 0.0071677
CONNECTIONS:
o EQ7 o EQ54
[ TS119 ] Animation Cs ENERGY= 403.4 kJ/mol
Energy+ZPE= 402.4 kJ/mol ZPE= 0.0077817
CONNECTIONS:
o EQ7 o EQ59
[ TS120 ] Animation C1 ENERGY= 354.5 kJ/mol
Energy+ZPE= 351.7 kJ/mol ZPE= 0.0071134
CONNECTIONS:
o EQ7 o EQ63
[ TS121 ] Animation C1 ENERGY= 430.4 kJ/mol
Energy+ZPE= 426.4 kJ/mol ZPE= 0.0066578
CONNECTIONS:
o EQ7 o EQ68
[ TS122 ] Animation Cs ENERGY= 400.5 kJ/mol
Energy+ZPE= 397.7 kJ/mol ZPE= 0.0071158
CONNECTIONS:
o EQ7 o EQ68
[ TS123 ] Animation Cs ENERGY= 447.1 kJ/mol
Energy+ZPE= 444.0 kJ/mol ZPE= 0.0069837
CONNECTIONS:
o EQ7 o EQ71
[ TS124 ] Animation C1 ENERGY= 227.4 kJ/mol
Energy+ZPE= 226.1 kJ/mol ZPE= 0.0076537
CONNECTIONS:
o EQ8 o EQ15
[ TS125 ] Animation C1 ENERGY= 286.5 kJ/mol
Energy+ZPE= 285.7 kJ/mol ZPE= 0.0078429
CONNECTIONS:
o EQ8 o EQ17
[ TS126 ] Animation Cs ENERGY= 199.8 kJ/mol
Energy+ZPE= 200.2 kJ/mol ZPE= 0.0083031
CONNECTIONS:
o EQ8 o EQ19
[ TS127 ] Animation Cs ENERGY= 245.4 kJ/mol
Energy+ZPE= 245.2 kJ/mol ZPE= 0.0081010
CONNECTIONS:
o EQ8 o EQ20
[ TS128 ] Animation C1 ENERGY= 250.8 kJ/mol
Energy+ZPE= 246.8 kJ/mol ZPE= 0.0066592
CONNECTIONS:
o EQ8 o EQ32
[ TS129 ] Animation Cs ENERGY= 235.1 kJ/mol
Energy+ZPE= 233.8 kJ/mol ZPE= 0.0076588
CONNECTIONS:
o EQ8 o EQ34
[ TS130 ] Animation C1 ENERGY= 222.9 kJ/mol
Energy+ZPE= 220.0 kJ/mol ZPE= 0.0070794
CONNECTIONS:
o EQ8 o EQ35
[ TS131 ] Animation C1 ENERGY= 244.6 kJ/mol
Energy+ZPE= 242.5 kJ/mol ZPE= 0.0073592
CONNECTIONS:
o EQ8 o EQ39
[ TS132 ] Animation C1 ENERGY= 272.2 kJ/mol
Energy+ZPE= 271.3 kJ/mol ZPE= 0.0078178
CONNECTIONS:
o EQ8 o EQ43
[ TS133 ] Animation C1 ENERGY= 309.1 kJ/mol
Energy+ZPE= 308.4 kJ/mol ZPE= 0.0078868
CONNECTIONS:
o EQ8 o EQ51
[ TS134 ] Animation C1 ENERGY= 300.3 kJ/mol
Energy+ZPE= 300.0 kJ/mol ZPE= 0.0080669
CONNECTIONS:
o EQ8 o EQ52
[ TS135 ] Animation C1 ENERGY= 325.7 kJ/mol
Energy+ZPE= 324.1 kJ/mol ZPE= 0.0075415
CONNECTIONS:
o EQ8 o EQ58
[ TS136 ] Animation C1 ENERGY= 343.8 kJ/mol
Energy+ZPE= 339.9 kJ/mol ZPE= 0.0066784
CONNECTIONS:
o EQ8 o EQ61
[ TS137 ] Animation Cs ENERGY= 111.2 kJ/mol
Energy+ZPE= 110.1 kJ/mol ZPE= 0.0077525
CONNECTIONS:
o EQ9 o EQ9
[ TS138 ] Animation C1 ENERGY= 309.4 kJ/mol
Energy+ZPE= 307.5 kJ/mol ZPE= 0.0074418
CONNECTIONS:
o EQ9 o EQ10
[ TS139 ] Animation C1 ENERGY= 151.9 kJ/mol
Energy+ZPE= 149.0 kJ/mol ZPE= 0.0070743
CONNECTIONS:
o EQ9 o EQ14
[ TS140 ] Animation C1 ENERGY= 212.7 kJ/mol
Energy+ZPE= 210.1 kJ/mol ZPE= 0.0071927
CONNECTIONS:
o EQ9 o EQ15
[ TS141 ] Animation C1 ENERGY= 269.0 kJ/mol
Energy+ZPE= 265.6 kJ/mol ZPE= 0.0068559
CONNECTIONS:
o EQ9 o EQ24
[ TS142 ] Animation C1 ENERGY= 158.3 kJ/mol
Energy+ZPE= 157.2 kJ/mol ZPE= 0.0077381
CONNECTIONS:
o EQ9 o EQ25
[ TS143 ] Animation C1 ENERGY= 440.8 kJ/mol
Energy+ZPE= 435.7 kJ/mol ZPE= 0.0062181
CONNECTIONS:
o EQ9 o EQ31
[ TS144 ] Animation C1 ENERGY= 369.9 kJ/mol
Energy+ZPE= 367.6 kJ/mol ZPE= 0.0072743
CONNECTIONS:
o EQ9 o EQ31
[ TS145 ] Animation C1 ENERGY= 106.4 kJ/mol
Energy+ZPE= 103.5 kJ/mol ZPE= 0.0070601
CONNECTIONS:
o EQ10 o EQ14
[ TS146 ] Animation C1 ENERGY= 411.4 kJ/mol
Energy+ZPE= 406.2 kJ/mol ZPE= 0.0062039
CONNECTIONS:
o EQ10 o EQ48
[ TS147 ] Animation Cs ENERGY= 99.4 kJ/mol
Energy+ZPE= 100.2 kJ/mol ZPE= 0.0084724
CONNECTIONS:
o EQ11 o EQ13
[ TS148 ] Animation C1 ENERGY= 360.8 kJ/mol
Energy+ZPE= 358.6 kJ/mol ZPE= 0.0073334
CONNECTIONS:
o EQ11 o EQ62
[ TS149 ] Animation C1 ENERGY= 343.3 kJ/mol
Energy+ZPE= 342.2 kJ/mol ZPE= 0.0077310
CONNECTIONS:
o EQ11 o EQ62
[ TS150 ] Animation Cs ENERGY= 169.5 kJ/mol
Energy+ZPE= 166.7 kJ/mol ZPE= 0.0071044
CONNECTIONS:
o EQ11 o DDC1
[ TS151 ] Animation Cs ENERGY= 111.6 kJ/mol
Energy+ZPE= 110.8 kJ/mol ZPE= 0.0078492
CONNECTIONS:
o EQ12 o EQ16
[ TS152 ] Animation C1 ENERGY= 218.7 kJ/mol
Energy+ZPE= 216.3 kJ/mol ZPE= 0.0072554
CONNECTIONS:
o EQ12 o EQ27
[ TS153 ] Animation Cs ENERGY= 152.7 kJ/mol
Energy+ZPE= 150.6 kJ/mol ZPE= 0.0073486
CONNECTIONS:
o EQ13 o EQ14
[ TS154 ] Animation Cs ENERGY= 154.0 kJ/mol
Energy+ZPE= 151.4 kJ/mol ZPE= 0.0071689
CONNECTIONS:
o EQ14 o EQ17
[ TS155 ] Animation C1 ENERGY= 261.6 kJ/mol
Energy+ZPE= 260.8 kJ/mol ZPE= 0.0078776
CONNECTIONS:
o EQ15 o EQ19
[ TS156 ] Animation C1 ENERGY= 304.1 kJ/mol
Energy+ZPE= 302.2 kJ/mol ZPE= 0.0074470
CONNECTIONS:
o EQ15 o EQ22
[ TS157 ] Animation C1 ENERGY= 239.0 kJ/mol
Energy+ZPE= 238.3 kJ/mol ZPE= 0.0079086
CONNECTIONS:
o EQ15 o EQ22
[ TS158 ] Animation C1 ENERGY= 182.0 kJ/mol
Energy+ZPE= 181.3 kJ/mol ZPE= 0.0079159
CONNECTIONS:
o EQ15 o EQ22
[ TS159 ] Animation C1 ENERGY= 295.8 kJ/mol
Energy+ZPE= 293.2 kJ/mol ZPE= 0.0071761
CONNECTIONS:
o EQ15 o EQ24
[ TS160 ] Animation C1 ENERGY= 199.5 kJ/mol
Energy+ZPE= 198.2 kJ/mol ZPE= 0.0076555
CONNECTIONS:
o EQ15 o EQ24
[ TS161 ] Animation C1 ENERGY= 181.3 kJ/mol
Energy+ZPE= 180.8 kJ/mol ZPE= 0.0079900
CONNECTIONS:
o EQ15 o EQ24
[ TS162 ] Animation C1 ENERGY= 345.1 kJ/mol
Energy+ZPE= 342.7 kJ/mol ZPE= 0.0072338
CONNECTIONS:
o EQ15 o EQ31
[ TS163 ] Animation C1 ENERGY= 304.9 kJ/mol
Energy+ZPE= 302.4 kJ/mol ZPE= 0.0072224
CONNECTIONS:
o EQ15 o EQ38
[ TS164 ] Animation C1 ENERGY= 304.5 kJ/mol
Energy+ZPE= 302.5 kJ/mol ZPE= 0.0073996
CONNECTIONS:
o EQ15 o EQ38
[ TS165 ] Animation C1 ENERGY= 302.4 kJ/mol
Energy+ZPE= 300.3 kJ/mol ZPE= 0.0073790
CONNECTIONS:
o EQ15 o EQ38
[ TS166 ] Animation C1 ENERGY= 332.2 kJ/mol
Energy+ZPE= 329.4 kJ/mol ZPE= 0.0070981
CONNECTIONS:
o EQ15 o EQ43
[ TS167 ] Animation C1 ENERGY= 313.5 kJ/mol
Energy+ZPE= 310.0 kJ/mol ZPE= 0.0068298
CONNECTIONS:
o EQ15 o EQ43
[ TS168 ] Animation C1 ENERGY= 305.1 kJ/mol
Energy+ZPE= 301.8 kJ/mol ZPE= 0.0069069
CONNECTIONS:
o EQ15 o EQ47
[ TS169 ] Animation C1 ENERGY= 421.3 kJ/mol
Energy+ZPE= 417.3 kJ/mol ZPE= 0.0066358
CONNECTIONS:
o EQ15 o EQ72
[ TS170 ] Animation C1 ENERGY= 204.7 kJ/mol
Energy+ZPE= 203.8 kJ/mol ZPE= 0.0078140
CONNECTIONS:
o EQ16 o EQ21
[ TS171 ] Animation Cs ENERGY= 115.5 kJ/mol
Energy+ZPE= 115.5 kJ/mol ZPE= 0.0081762
CONNECTIONS:
o EQ17 o EQ17
[ TS172 ] Animation C1 ENERGY= 222.9 kJ/mol
Energy+ZPE= 220.9 kJ/mol ZPE= 0.0074209
CONNECTIONS:
o EQ17 o EQ22
[ TS173 ] Animation C1 ENERGY= 308.3 kJ/mol
Energy+ZPE= 305.8 kJ/mol ZPE= 0.0072154
CONNECTIONS:
o EQ17 o EQ23
[ TS174 ] Animation C1 ENERGY= 227.6 kJ/mol
Energy+ZPE= 225.4 kJ/mol ZPE= 0.0073417
CONNECTIONS:
o EQ17 o EQ24
[ TS175 ] Animation C1 ENERGY= 280.0 kJ/mol
Energy+ZPE= 280.1 kJ/mol ZPE= 0.0082094
CONNECTIONS:
o EQ17 o EQ37
[ TS176 ] Animation C1 ENERGY= 269.3 kJ/mol
Energy+ZPE= 269.6 kJ/mol ZPE= 0.0082870
CONNECTIONS:
o EQ17 o EQ44
[ TS177 ] Animation C1 ENERGY= 308.0 kJ/mol
Energy+ZPE= 307.3 kJ/mol ZPE= 0.0078913
CONNECTIONS:
o EQ17 o EQ51
[ TS178 ] Animation C1 ENERGY= 348.5 kJ/mol
Energy+ZPE= 342.6 kJ/mol ZPE= 0.0059353
CONNECTIONS:
o EQ17 o DDC2
[ TS179 ] Animation C1 ENERGY= 330.8 kJ/mol
Energy+ZPE= 328.5 kJ/mol ZPE= 0.0072966
CONNECTIONS:
o EQ18 o DDC3
[ TS180 ] Animation C1 ENERGY= 245.0 kJ/mol
Energy+ZPE= 244.4 kJ/mol ZPE= 0.0079457
CONNECTIONS:
o EQ19 o EQ20
[ TS181 ] Animation C1 ENERGY= 222.4 kJ/mol
Energy+ZPE= 220.3 kJ/mol ZPE= 0.0073629
CONNECTIONS:
o EQ19 o EQ22
[ TS182 ] Animation C1 ENERGY= 213.2 kJ/mol
Energy+ZPE= 212.6 kJ/mol ZPE= 0.0079302
CONNECTIONS:
o EQ19 o EQ22
[ TS183 ] Animation C1 ENERGY= 218.7 kJ/mol
Energy+ZPE= 216.0 kJ/mol ZPE= 0.0071242
CONNECTIONS:
o EQ19 o EQ33
[ TS184 ] Animation Cs ENERGY= 219.8 kJ/mol
Energy+ZPE= 216.6 kJ/mol ZPE= 0.0069628
CONNECTIONS:
o EQ19 o EQ35
[ TS185 ] Animation C1 ENERGY= 264.2 kJ/mol
Energy+ZPE= 261.1 kJ/mol ZPE= 0.0069798
CONNECTIONS:
o EQ19 o EQ39
[ TS186 ] Animation Cs ENERGY= 281.3 kJ/mol
Energy+ZPE= 275.9 kJ/mol ZPE= 0.0061102
CONNECTIONS:
o EQ19 o EQ40
[ TS187 ] Animation C1 ENERGY= 280.2 kJ/mol
Energy+ZPE= 275.6 kJ/mol ZPE= 0.0064192
CONNECTIONS:
o EQ19 o EQ40
[ TS188 ] Animation C1 ENERGY= 297.7 kJ/mol
Energy+ZPE= 297.6 kJ/mol ZPE= 0.0081238
CONNECTIONS:
o EQ19 o EQ46
[ TS189 ] Animation C1 ENERGY= 327.3 kJ/mol
Energy+ZPE= 324.9 kJ/mol ZPE= 0.0072370
CONNECTIONS:
o EQ19 o EQ48
[ TS190 ] Animation C1 ENERGY= 413.1 kJ/mol
Energy+ZPE= 410.8 kJ/mol ZPE= 0.0073032
CONNECTIONS:
o EQ19 o EQ68
[ TS191 ] Animation C1 ENERGY= 186.6 kJ/mol
Energy+ZPE= 186.4 kJ/mol ZPE= 0.0080979
CONNECTIONS:
o EQ20 o EQ28
[ TS192 ] Animation Cs ENERGY= 298.5 kJ/mol
Energy+ZPE= 296.6 kJ/mol ZPE= 0.0074266
CONNECTIONS:
o EQ20 o EQ41
[ TS193 ] Animation C1 ENERGY= 492.3 kJ/mol
Energy+ZPE= 487.4 kJ/mol ZPE= 0.0063025
CONNECTIONS:
o EQ20 o EQ76
[ TS194 ] Animation C1 ENERGY= 264.2 kJ/mol
Energy+ZPE= 261.4 kJ/mol ZPE= 0.0071018
CONNECTIONS:
o EQ21 o EQ24
[ TS195 ] Animation Cs ENERGY= 197.6 kJ/mol
Energy+ZPE= 197.5 kJ/mol ZPE= 0.0081284
CONNECTIONS:
o EQ21 o EQ25
[ TS196 ] Animation C1 ENERGY= 459.1 kJ/mol
Energy+ZPE= 453.9 kJ/mol ZPE= 0.0061718
CONNECTIONS:
o EQ22 o EQ22
[ TS197 ] Animation Cs ENERGY= 382.7 kJ/mol
Energy+ZPE= 380.1 kJ/mol ZPE= 0.0071681
CONNECTIONS:
o EQ22 o EQ22
[ TS198 ] Animation C1 ENERGY= 352.0 kJ/mol
Energy+ZPE= 346.8 kJ/mol ZPE= 0.0061822
CONNECTIONS:
o EQ22 o EQ22
[ TS199 ] Animation Cs ENERGY= 289.9 kJ/mol
Energy+ZPE= 288.5 kJ/mol ZPE= 0.0076248
CONNECTIONS:
o EQ22 o EQ22
[ TS200 ] Animation Cs ENERGY= 208.1 kJ/mol
Energy+ZPE= 206.8 kJ/mol ZPE= 0.0076880
CONNECTIONS:
o EQ22 o EQ22
[ TS201 ] Animation Cs ENERGY= 169.6 kJ/mol
Energy+ZPE= 168.0 kJ/mol ZPE= 0.0075655
CONNECTIONS:
o EQ22 o EQ22
[ TS202 ] Animation C1 ENERGY= 253.0 kJ/mol
Energy+ZPE= 249.9 kJ/mol ZPE= 0.0069881
CONNECTIONS:
o EQ22 o EQ29
[ TS203 ] Animation C1 ENERGY= 210.2 kJ/mol
Energy+ZPE= 209.2 kJ/mol ZPE= 0.0077925
CONNECTIONS:
o EQ22 o EQ29
[ TS204 ] Animation C1 ENERGY= 226.3 kJ/mol
Energy+ZPE= 223.5 kJ/mol ZPE= 0.0070925
CONNECTIONS:
o EQ22 o EQ33
[ TS205 ] Animation C1 ENERGY= 265.9 kJ/mol
Energy+ZPE= 264.8 kJ/mol ZPE= 0.0077603
CONNECTIONS:
o EQ22 o EQ37
[ TS206 ] Animation C1 ENERGY= 358.1 kJ/mol
Energy+ZPE= 355.1 kJ/mol ZPE= 0.0070193
CONNECTIONS:
o EQ22 o EQ48
[ TS207 ] Animation C1 ENERGY= 355.6 kJ/mol
Energy+ZPE= 352.2 kJ/mol ZPE= 0.0068578
CONNECTIONS:
o EQ22 o EQ48
[ TS208 ] Animation C1 ENERGY= 341.8 kJ/mol
Energy+ZPE= 338.3 kJ/mol ZPE= 0.0068410
CONNECTIONS:
o EQ22 o EQ48
[ TS209 ] Animation C1 ENERGY= 280.4 kJ/mol
Energy+ZPE= 278.2 kJ/mol ZPE= 0.0073368
CONNECTIONS:
o EQ22 o EQ49
[ TS210 ] Animation C1 ENERGY= 366.5 kJ/mol
Energy+ZPE= 362.4 kJ/mol ZPE= 0.0066063
CONNECTIONS:
o EQ22 o DDC4
[ TS211 ] Animation C1 ENERGY= 192.2 kJ/mol
Energy+ZPE= 191.6 kJ/mol ZPE= 0.0079528
CONNECTIONS:
o EQ23 o EQ29
[ TS212 ] Animation C1 ENERGY= 309.7 kJ/mol
Energy+ZPE= 306.4 kJ/mol ZPE= 0.0069124
CONNECTIONS:
o EQ23 o EQ38
[ TS213 ] Animation C1 ENERGY= 349.4 kJ/mol
Energy+ZPE= 346.8 kJ/mol ZPE= 0.0071866
CONNECTIONS:
o EQ24 o EQ24
[ TS214 ] Animation Cs ENERGY= 314.4 kJ/mol
Energy+ZPE= 312.6 kJ/mol ZPE= 0.0074764
CONNECTIONS:
o EQ24 o EQ24
[ TS215 ] Animation Cs ENERGY= 304.3 kJ/mol
Energy+ZPE= 302.6 kJ/mol ZPE= 0.0075219
CONNECTIONS:
o EQ24 o EQ24
[ TS216 ] Animation Cs ENERGY= 297.4 kJ/mol
Energy+ZPE= 294.8 kJ/mol ZPE= 0.0071737
CONNECTIONS:
o EQ24 o EQ24
[ TS217 ] Animation C1 ENERGY= 258.2 kJ/mol
Energy+ZPE= 255.7 kJ/mol ZPE= 0.0072162
CONNECTIONS:
o EQ24 o EQ25
[ TS218 ] Animation C1 ENERGY= 513.7 kJ/mol
Energy+ZPE= 508.8 kJ/mol ZPE= 0.0063119
CONNECTIONS:
o EQ24 o EQ31
[ TS219 ] Animation C1 ENERGY= 372.1 kJ/mol
Energy+ZPE= 368.7 kJ/mol ZPE= 0.0068662
CONNECTIONS:
o EQ24 o EQ31
[ TS220 ] Animation C1 ENERGY= 367.2 kJ/mol
Energy+ZPE= 364.6 kJ/mol ZPE= 0.0071863
CONNECTIONS:
o EQ24 o EQ31
[ TS221 ] Animation C1 ENERGY= 264.4 kJ/mol
Energy+ZPE= 263.8 kJ/mol ZPE= 0.0079220
CONNECTIONS:
o EQ24 o EQ31
[ TS222 ] Animation C1 ENERGY= 305.1 kJ/mol
Energy+ZPE= 302.1 kJ/mol ZPE= 0.0070318
CONNECTIONS:
o EQ24 o EQ38
[ TS223 ] Animation C1 ENERGY= 290.8 kJ/mol
Energy+ZPE= 287.9 kJ/mol ZPE= 0.0070779
CONNECTIONS:
o EQ24 o EQ38
[ TS224 ] Animation C1 ENERGY= 373.0 kJ/mol
Energy+ZPE= 371.2 kJ/mol ZPE= 0.0074644
CONNECTIONS:
o EQ24 o EQ48
[ TS225 ] Animation C1 ENERGY= 321.6 kJ/mol
Energy+ZPE= 319.4 kJ/mol ZPE= 0.0073164
CONNECTIONS:
o EQ24 o EQ48
[ TS226 ] Animation C1 ENERGY= 573.4 kJ/mol
Energy+ZPE= 567.3 kJ/mol ZPE= 0.0058583
CONNECTIONS:
o EQ24 o EQ55
[ TS227 ] Animation C1 ENERGY= 367.7 kJ/mol
Energy+ZPE= 365.0 kJ/mol ZPE= 0.0071367
CONNECTIONS:
o EQ24 o EQ55
[ TS228 ] Animation C1 ENERGY= 366.0 kJ/mol
Energy+ZPE= 361.6 kJ/mol ZPE= 0.0064876
CONNECTIONS:
o EQ24 o EQ60
[ TS229 ] Animation C1 ENERGY= 442.2 kJ/mol
Energy+ZPE= 438.8 kJ/mol ZPE= 0.0068838
CONNECTIONS:
o EQ24 o EQ68
[ TS230 ] Animation C1 ENERGY= 461.4 kJ/mol
Energy+ZPE= 457.4 kJ/mol ZPE= 0.0066525
CONNECTIONS:
o EQ24 o EQ76
[ TS231 ] Animation Cs ENERGY= 261.8 kJ/mol
Energy+ZPE= 259.2 kJ/mol ZPE= 0.0071907
CONNECTIONS:
o EQ25 o EQ26
[ TS232 ] Animation C1 ENERGY= 282.3 kJ/mol
Energy+ZPE= 279.3 kJ/mol ZPE= 0.0070305
CONNECTIONS:
o EQ25 o EQ45
[ TS233 ] Animation Cs ENERGY= 440.4 kJ/mol
Energy+ZPE= 438.0 kJ/mol ZPE= 0.0072658
CONNECTIONS:
o EQ25 o EQ74
[ TS234 ] Animation Cs ENERGY= 633.9 kJ/mol
Energy+ZPE= 628.4 kJ/mol ZPE= 0.0060581
CONNECTIONS:
o EQ26 o EQ45
[ TS235 ] Animation Cs ENERGY= 448.2 kJ/mol
Energy+ZPE= 445.5 kJ/mol ZPE= 0.0071412
CONNECTIONS:
o EQ28 o EQ72
[ TS236 ] Animation C1 ENERGY= 799.8 kJ/mol
Energy+ZPE= 791.9 kJ/mol ZPE= 0.0051620
CONNECTIONS:
o EQ31 o EQ31
[ TS237 ] Animation C1 ENERGY= 460.2 kJ/mol
Energy+ZPE= 455.7 kJ/mol ZPE= 0.0064548
CONNECTIONS:
o EQ31 o EQ31
[ TS238 ] Animation Cs ENERGY= 408.1 kJ/mol
Energy+ZPE= 404.0 kJ/mol ZPE= 0.0066223
CONNECTIONS:
o EQ31 o EQ31
[ TS239 ] Animation Cs ENERGY= 276.6 kJ/mol
Energy+ZPE= 274.7 kJ/mol ZPE= 0.0074305
CONNECTIONS:
o EQ31 o EQ31
[ TS240 ] Animation Cs ENERGY= 239.4 kJ/mol
Energy+ZPE= 240.5 kJ/mol ZPE= 0.0086014
CONNECTIONS:
o EQ31 o EQ31
[ TS241 ] Animation C1 ENERGY= 408.5 kJ/mol
Energy+ZPE= 404.4 kJ/mol ZPE= 0.0065972
CONNECTIONS:
o EQ31 o EQ36
[ TS242 ] Animation C1 ENERGY= 391.8 kJ/mol
Energy+ZPE= 388.2 kJ/mol ZPE= 0.0067898
CONNECTIONS:
o EQ31 o EQ36
[ TS243 ] Animation C1 ENERGY= 356.8 kJ/mol
Energy+ZPE= 354.1 kJ/mol ZPE= 0.0071294
CONNECTIONS:
o EQ31 o EQ36
[ TS244 ] Animation C1 ENERGY= 312.2 kJ/mol
Energy+ZPE= 310.3 kJ/mol ZPE= 0.0074452
CONNECTIONS:
o EQ31 o EQ36
[ TS245 ] Animation C1 ENERGY= 276.7 kJ/mol
Energy+ZPE= 276.1 kJ/mol ZPE= 0.0079393
CONNECTIONS:
o EQ31 o EQ43
[ TS246 ] Animation C1 ENERGY= 337.1 kJ/mol
Energy+ZPE= 334.5 kJ/mol ZPE= 0.0071783
CONNECTIONS:
o EQ31 o EQ47
[ TS247 ] Animation C1 ENERGY= 362.8 kJ/mol
Energy+ZPE= 360.2 kJ/mol ZPE= 0.0071776
CONNECTIONS:
o EQ31 o EQ51
[ TS248 ] Animation C1 ENERGY= 345.0 kJ/mol
Energy+ZPE= 342.2 kJ/mol ZPE= 0.0071018
CONNECTIONS:
o EQ31 o EQ51
[ TS249 ] Animation C1 ENERGY= 325.2 kJ/mol
Energy+ZPE= 324.6 kJ/mol ZPE= 0.0079307
CONNECTIONS:
o EQ31 o EQ55
[ TS250 ] Animation C1 ENERGY= 318.9 kJ/mol
Energy+ZPE= 316.8 kJ/mol ZPE= 0.0073794
CONNECTIONS:
o EQ31 o EQ57
[ TS251 ] Animation C1 ENERGY= 603.5 kJ/mol
Energy+ZPE= 599.8 kJ/mol ZPE= 0.0067394
CONNECTIONS:
o EQ31 o EQ68
[ TS252 ] Animation C1 ENERGY= 681.1 kJ/mol
Energy+ZPE= 677.3 kJ/mol ZPE= 0.0067017
CONNECTIONS:
o EQ31 o EQ79
[ TS253 ] Animation Cs ENERGY= 614.3 kJ/mol
Energy+ZPE= 610.9 kJ/mol ZPE= 0.0068781
CONNECTIONS:
o EQ31 o EQ79
[ TS254 ] Animation C1 ENERGY= 329.5 kJ/mol
Energy+ZPE= 327.5 kJ/mol ZPE= 0.0073923
CONNECTIONS:
o EQ32 o EQ58
[ TS255 ] Animation C1 ENERGY= 369.6 kJ/mol
Energy+ZPE= 365.8 kJ/mol ZPE= 0.0067133
CONNECTIONS:
o EQ32 o EQ61
[ TS256 ] Animation Cs ENERGY= 220.9 kJ/mol
Energy+ZPE= 218.0 kJ/mol ZPE= 0.0070730
CONNECTIONS:
o EQ33 o EQ33
[ TS257 ] Animation C1 ENERGY= 223.7 kJ/mol
Energy+ZPE= 220.7 kJ/mol ZPE= 0.0070313
CONNECTIONS:
o EQ33 o EQ35
[ TS258 ] Animation C1 ENERGY= 366.7 kJ/mol
Energy+ZPE= 362.6 kJ/mol ZPE= 0.0066126
CONNECTIONS:
o EQ34 o EQ34
[ TS259 ] Animation Cs ENERGY= 259.5 kJ/mol
Energy+ZPE= 258.4 kJ/mol ZPE= 0.0077344
CONNECTIONS:
o EQ34 o EQ41
[ TS260 ] Animation C1 ENERGY= 435.3 kJ/mol
Energy+ZPE= 432.4 kJ/mol ZPE= 0.0070472
CONNECTIONS:
o EQ34 o EQ59
[ TS261 ] Animation C1 ENERGY= 427.2 kJ/mol
Energy+ZPE= 422.9 kJ/mol ZPE= 0.0065145
CONNECTIONS:
o EQ34 o EQ61
[ TS262 ] Animation Cs ENERGY= 255.3 kJ/mol
Energy+ZPE= 253.4 kJ/mol ZPE= 0.0074265
CONNECTIONS:
o EQ36 o EQ42
[ TS263 ] Animation C1 ENERGY= 287.9 kJ/mol
Energy+ZPE= 286.5 kJ/mol ZPE= 0.0076510
CONNECTIONS:
o EQ36 o EQ45
[ TS264 ] Animation Cs ENERGY= 318.6 kJ/mol
Energy+ZPE= 316.8 kJ/mol ZPE= 0.0074865
CONNECTIONS:
o EQ36 o EQ54
[ TS265 ] Animation C1 ENERGY= 427.4 kJ/mol
Energy+ZPE= 424.9 kJ/mol ZPE= 0.0072246
CONNECTIONS:
o EQ36 o EQ62
[ TS266 ] Animation C1 ENERGY= 405.4 kJ/mol
Energy+ZPE= 403.4 kJ/mol ZPE= 0.0073873
CONNECTIONS:
o EQ36 o EQ65
[ TS267 ] Animation C1 ENERGY= 316.5 kJ/mol
Energy+ZPE= 316.6 kJ/mol ZPE= 0.0082002
CONNECTIONS:
o EQ37 o EQ50
[ TS268 ] Animation C1 ENERGY= 443.1 kJ/mol
Energy+ZPE= 439.2 kJ/mol ZPE= 0.0066917
CONNECTIONS:
o EQ38 o EQ41
[ TS269 ] Animation C1 ENERGY= 397.8 kJ/mol
Energy+ZPE= 395.6 kJ/mol ZPE= 0.0073223
CONNECTIONS:
o EQ38 o EQ47
[ TS270 ] Animation C1 ENERGY= 366.6 kJ/mol
Energy+ZPE= 362.4 kJ/mol ZPE= 0.0065579
CONNECTIONS:
o EQ38 o EQ60
[ TS271 ] Animation C1 ENERGY= 357.5 kJ/mol
Energy+ZPE= 354.6 kJ/mol ZPE= 0.0070447
CONNECTIONS:
o EQ39 o EQ47
[ TS272 ] Animation Cs ENERGY= 611.6 kJ/mol
Energy+ZPE= 605.3 kJ/mol ZPE= 0.0057633
CONNECTIONS:
o EQ43 o EQ43
[ TS273 ] Animation Cs ENERGY= 548.5 kJ/mol
Energy+ZPE= 542.2 kJ/mol ZPE= 0.0057518
CONNECTIONS:
o EQ43 o EQ43
[ TS274 ] Animation C1 ENERGY= 310.3 kJ/mol
Energy+ZPE= 309.1 kJ/mol ZPE= 0.0077110
CONNECTIONS:
o EQ43 o EQ47
[ TS275 ] Animation C1 ENERGY= 390.2 kJ/mol
Energy+ZPE= 388.1 kJ/mol ZPE= 0.0073533
CONNECTIONS:
o EQ43 o EQ48
[ TS276 ] Animation C1 ENERGY= 559.4 kJ/mol
Energy+ZPE= 553.4 kJ/mol ZPE= 0.0058918
CONNECTIONS:
o EQ43 o EQ78
[ TS277 ] Animation C1 ENERGY= 278.8 kJ/mol
Energy+ZPE= 277.7 kJ/mol ZPE= 0.0077488
CONNECTIONS:
o EQ44 o EQ46
[ TS278 ] Animation C1 ENERGY= 291.5 kJ/mol
Energy+ZPE= 290.0 kJ/mol ZPE= 0.0075992
CONNECTIONS:
o EQ44 o EQ50
[ TS279 ] Animation C1 ENERGY= 397.6 kJ/mol
Energy+ZPE= 394.2 kJ/mol ZPE= 0.0068858
CONNECTIONS:
o EQ44 o EQ68
[ TS280 ] Animation Cs ENERGY= 303.6 kJ/mol
Energy+ZPE= 302.2 kJ/mol ZPE= 0.0076414
CONNECTIONS:
o EQ45 o EQ45
[ TS281 ] Animation Cs ENERGY= 311.0 kJ/mol
Energy+ZPE= 310.3 kJ/mol ZPE= 0.0079135
CONNECTIONS:
o EQ46 o EQ50
[ TS282 ] Animation Cs ENERGY= 347.0 kJ/mol
Energy+ZPE= 345.1 kJ/mol ZPE= 0.0074295
CONNECTIONS:
o EQ47 o EQ47
[ TS283 ] Animation Cs ENERGY= 305.1 kJ/mol
Energy+ZPE= 303.7 kJ/mol ZPE= 0.0076385
CONNECTIONS:
o EQ47 o EQ47
[ TS284 ] Animation Cs ENERGY= 334.3 kJ/mol
Energy+ZPE= 332.1 kJ/mol ZPE= 0.0073277
CONNECTIONS:
o EQ47 o EQ57
[ TS285 ] Animation C1 ENERGY= 361.6 kJ/mol
Energy+ZPE= 358.2 kJ/mol ZPE= 0.0068614
CONNECTIONS:
o EQ47 o EQ61
[ TS286 ] Animation C1 ENERGY= 398.9 kJ/mol
Energy+ZPE= 394.6 kJ/mol ZPE= 0.0065191
CONNECTIONS:
o EQ47 o EQ63
[ TS287 ] Animation Cs ENERGY= 425.0 kJ/mol
Energy+ZPE= 421.9 kJ/mol ZPE= 0.0069986
CONNECTIONS:
o EQ47 o EQ72
[ TS288 ] Animation Cs ENERGY= 276.9 kJ/mol
Energy+ZPE= 273.5 kJ/mol ZPE= 0.0068807
CONNECTIONS:
o EQ49 o EQ49
[ TS289 ] Animation C1 ENERGY= 310.0 kJ/mol
Energy+ZPE= 304.2 kJ/mol ZPE= 0.0059639
CONNECTIONS:
o EQ49 o DDC5
[ TS290 ] Animation C1 ENERGY= 495.2 kJ/mol
Energy+ZPE= 491.4 kJ/mol ZPE= 0.0067325
CONNECTIONS:
o EQ51 o EQ66
[ TS291 ] Animation Cs ENERGY= 558.6 kJ/mol
Energy+ZPE= 555.8 kJ/mol ZPE= 0.0071147
CONNECTIONS:
o EQ51 o EQ77
[ TS292 ] Animation C1 ENERGY= 558.4 kJ/mol
Energy+ZPE= 554.9 kJ/mol ZPE= 0.0068375
CONNECTIONS:
o EQ51 o EQ77
[ TS293 ] Animation C1 ENERGY= 492.5 kJ/mol
Energy+ZPE= 487.7 kJ/mol ZPE= 0.0063518
CONNECTIONS:
o EQ52 o EQ76
[ TS294 ] Animation Dooh ENERGY= 296.2 kJ/mol
Energy+ZPE= 295.0 kJ/mol ZPE= 0.0076991
CONNECTIONS:
o EQ53 o EQ53
[ TS295 ] Animation Cs ENERGY= 310.6 kJ/mol
Energy+ZPE= 308.0 kJ/mol ZPE= 0.0071913
CONNECTIONS:
o EQ54 o EQ54
[ TS296 ] Animation Cs ENERGY= 403.1 kJ/mol
Energy+ZPE= 402.0 kJ/mol ZPE= 0.0077545
CONNECTIONS:
o EQ55 o EQ57
[ TS297 ] Animation C1 ENERGY= 405.1 kJ/mol
Energy+ZPE= 404.5 kJ/mol ZPE= 0.0079471
CONNECTIONS:
o EQ55 o EQ69
[ TS298 ] Animation C1 ENERGY= 339.7 kJ/mol
Energy+ZPE= 336.3 kJ/mol ZPE= 0.0068635
CONNECTIONS:
o EQ56 o EQ58
[ TS299 ] Animation Cs ENERGY= 329.9 kJ/mol
Energy+ZPE= 325.5 kJ/mol ZPE= 0.0065002
CONNECTIONS:
o EQ56 o EQ60
[ TS300 ] Animation Cs ENERGY= 328.5 kJ/mol
Energy+ZPE= 322.8 kJ/mol ZPE= 0.0059827
CONNECTIONS:
o EQ56 o DDC6
[ TS301 ] Animation C1 ENERGY= 384.6 kJ/mol
Energy+ZPE= 382.6 kJ/mol ZPE= 0.0073902
CONNECTIONS:
o EQ58 o EQ62
[ TS302 ] Animation Cs ENERGY= 417.8 kJ/mol
Energy+ZPE= 414.6 kJ/mol ZPE= 0.0069547
CONNECTIONS:
o EQ60 o EQ72
[ TS303 ] Animation Cs ENERGY= 344.1 kJ/mol
Energy+ZPE= 340.6 kJ/mol ZPE= 0.0068269
CONNECTIONS:
o EQ61 o EQ61
[ TS304 ] Animation Cs ENERGY= 337.9 kJ/mol
Energy+ZPE= 334.5 kJ/mol ZPE= 0.0068763
CONNECTIONS:
o EQ61 o EQ61
[ TS305 ] Animation Cs ENERGY= 371.2 kJ/mol
Energy+ZPE= 369.5 kJ/mol ZPE= 0.0075191
CONNECTIONS:
o EQ62 o EQ62
[ TS306 ] Animation C1 ENERGY= 396.1 kJ/mol
Energy+ZPE= 394.7 kJ/mol ZPE= 0.0076463
CONNECTIONS:
o EQ62 o EQ66
[ TS307 ] Animation C1 ENERGY= 366.9 kJ/mol
Energy+ZPE= 363.3 kJ/mol ZPE= 0.0067896
CONNECTIONS:
o EQ63 o EQ65
[ TS308 ] Animation C1 ENERGY= 360.9 kJ/mol
Energy+ZPE= 358.6 kJ/mol ZPE= 0.0072840
CONNECTIONS:
o EQ63 o EQ65
[ TS309 ] Animation Cs ENERGY= 390.8 kJ/mol
Energy+ZPE= 389.5 kJ/mol ZPE= 0.0076644
CONNECTIONS:
o EQ64 o EQ69
[ TS310 ] Animation Cs ENERGY= 393.1 kJ/mol
Energy+ZPE= 390.8 kJ/mol ZPE= 0.0072767
CONNECTIONS:
o EQ64 o EQ70
[ TS311 ] Animation Cs ENERGY= 369.3 kJ/mol
Energy+ZPE= 368.1 kJ/mol ZPE= 0.0077007
CONNECTIONS:
o EQ66 o EQ66
[ TS312 ] Animation C1 ENERGY= 514.7 kJ/mol
Energy+ZPE= 508.0 kJ/mol ZPE= 0.0056069
CONNECTIONS:
o EQ68 o EQ68
[ TS313 ] Animation Cs ENERGY= 452.0 kJ/mol
Energy+ZPE= 448.8 kJ/mol ZPE= 0.0069289
CONNECTIONS:
o EQ71 o EQ74
[ TS314 ] Animation Cs ENERGY= 426.9 kJ/mol
Energy+ZPE= 424.2 kJ/mol ZPE= 0.0071457
CONNECTIONS:
o EQ73 o EQ73
[ TS315 ] Animation Cs ENERGY= 544.0 kJ/mol
Energy+ZPE= 541.1 kJ/mol ZPE= 0.0070576
CONNECTIONS:
o EQ77 o EQ77
[ TS316 ] Animation C1 ENERGY= 561.3 kJ/mol
Energy+ZPE= 557.8 kJ/mol ZPE= 0.0068436
CONNECTIONS:
o EQ77 o DDC7
[ TS317 ] Animation Cs ENERGY= 607.4 kJ/mol
Energy+ZPE= 601.1 kJ/mol ZPE= 0.0057593
CONNECTIONS:
o EQ78 o EQ78
[ TS318 ] Animation C1 ENERGY= 373.9 kJ/mol
Energy+ZPE= 372.2 kJ/mol ZPE= 0.0075098
CONNECTIONS:
o xx o EQ9
[ DDC0 ]
Cs ENERGY= 285.9 kJ/mol
FRAGMENTS:
CS AlSiP
CONNECTIONS:
o TS73 o EQ4
[ DDC1 ]
C1 ENERGY= 114.1 kJ/mol
FRAGMENTS:
CAlSiPS
CONNECTIONS:
o TS150 o EQ11
[ DDC2 ]
C1 ENERGY= 287.7 kJ/mol
FRAGMENTS:
CS AlSiP
CONNECTIONS:
o TS178 o EQ17
[ DDC3 ]
C1 ENERGY= 127.7 kJ/mol
FRAGMENTS:
CAlP SiS
CONNECTIONS:
o TS179 o EQ18
[ DDC4 ]
C1 ENERGY= 120.3 kJ/mol
FRAGMENTS:
CAlP SiS
CONNECTIONS:
o TS210 o EQ22
[ DDC5 ]
C1 ENERGY= 286.7 kJ/mol
FRAGMENTS:
CS AlSiP
CONNECTIONS:
o TS289 o EQ49
[ DDC6 ]
C1 ENERGY= 284.4 kJ/mol
FRAGMENTS:
CS AlSiP
CONNECTIONS:
o TS300 o EQ56
[ DDC7 ]
C1 ENERGY= 189.4 kJ/mol
FRAGMENTS:
CAlSiPS
CONNECTIONS:
o TS316 o EQ77
[ UDC0 ]
Cs ENERGY= 676.2 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ0 o
[ UDC1 ]
Cs ENERGY= 537.6 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ2 o
[ UDC2 ]
Cs ENERGY= 421.6 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ2 o
[ UDC3 ]
Cs ENERGY= 387.6 kJ/mol
FRAGMENTS:
CSiP AlS
CONNECTIONS:
o EQ2 o
[ UDC4 ]
Cs ENERGY= 112.6 kJ/mol
FRAGMENTS:
CAlP SiS
CONNECTIONS:
o EQ3 o
[ UDC5 ]
Cs ENERGY= 538.8 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ6 o
[ UDC6 ]
C1 ENERGY= 708.9 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ8 o
[ UDC7 ]
C1 ENERGY= 426.0 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ9 o
[ UDC8 ]
Cs ENERGY= 649.6 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ10 o
[ UDC9 ]
Cs ENERGY= 531.1 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ11 o
[ UDC10 ]
Cs ENERGY= 409.1 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ11 o
[ UDC11 ]
Cs ENERGY= 529.7 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ13 o
[ UDC12 ]
Cs ENERGY= 404.7 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ13 o
[ UDC13 ]
C1 ENERGY= 113.0 kJ/mol
FRAGMENTS:
CAlP SiS
CONNECTIONS:
o EQ14 o
[ UDC14 ]
Cs ENERGY= 558.8 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ16 o
[ UDC15 ]
Cs ENERGY= 662.7 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ19 o
[ UDC16 ]
Cs ENERGY= 613.0 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ20 o
[ UDC17 ]
C1 ENERGY= 415.0 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ22 o
[ UDC18 ]
Cs ENERGY= 515.7 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ25 o
[ UDC19 ]
Cs ENERGY= 673.0 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ27 o
[ UDC20 ]
Cs ENERGY= 338.6 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ28 o
[ UDC21 ]
C1 ENERGY= 607.0 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ34 o
[ UDC22 ]
Cs ENERGY= 488.9 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ34 o
[ UDC23 ]
C1 ENERGY= 941.8 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ36 o
[ UDC24 ]
Cs ENERGY= 422.5 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ37 o
[ UDC25 ]
C1 ENERGY= 579.4 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ47 o
[ UDC26 ]
C1 ENERGY= 684.2 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ51 o
[ UDC27 ]
Cs ENERGY= 597.4 kJ/mol
FRAGMENTS:
CSiS AlP
CONNECTIONS:
o EQ51 o
[ UDC28 ]
Cs ENERGY= 672.2 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ52 o
[ UDC29 ]
C1 ENERGY= 791.6 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ53 o
[ UDC30 ]
Cs ENERGY= 429.2 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ53 o
[ UDC31 ]
Cs ENERGY= 846.5 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ55 o
[ UDC32 ]
Cs ENERGY= 548.4 kJ/mol
FRAGMENTS:
CSiPS Al
CONNECTIONS:
o EQ55 o
[ UDC33 ]
Cs ENERGY= 832.9 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ59 o
[ UDC34 ]
Cs ENERGY= 695.3 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ59 o
[ UDC35 ]
C1 ENERGY= 796.5 kJ/mol
FRAGMENTS:
C AlSiPS
CONNECTIONS:
o EQ62 o
[ UDC36 ]
Cs ENERGY= 661.9 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ64 o
[ UDC37 ]
Cs ENERGY= 731.2 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ66 o
[ UDC38 ]
Cooh ENERGY= 812.7 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ67 o
[ UDC39 ]
C1 ENERGY= 726.1 kJ/mol
FRAGMENTS:
C AlSiPS
CONNECTIONS:
o EQ73 o
[ UDC40 ]
Cs ENERGY= 704.5 kJ/mol
FRAGMENTS:
CAlSiP S
CONNECTIONS:
o EQ74 o
[ UDC41 ]
Cs ENERGY= 637.7 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ74 o
[ UDC42 ]
C1 ENERGY= 916.3 kJ/mol
FRAGMENTS:
CAlSiS P
CONNECTIONS:
o EQ77 o
[ UDC43 ]
Cs ENERGY= 689.7 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ77 o
[ UDC44 ]
Cs ENERGY= 810.0 kJ/mol
FRAGMENTS:
CAlPS Si
CONNECTIONS:
o EQ79 o
xx: This is an exceptional case, which could not be assigned during the GRRM
procedures. It is possibly due to a very shallow well of numerical thresholds,
a minimum with negative Hessians, or artifacts associated with the computation.
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