CH4 + CO2 → HCOOCH3
Non-inverted methyl transfer Inverted methyll transfer
EQ3 - TS61 - CH4+CO2 EQ3 - TS62 - CH4+CO2
70.5 - 407.2 - -3 kJ/mol 70.5 - 456.9 - -3 kJ/mol
HCOOCH3 → CH3OCHO
Non-inverted methyl transfer Inverted methyl transfer
EQ2 - TS26 - EQ2 EQ2 - TS27 - EQ2
49.3 - 271.2 - 49.3 kJ/mol 49.3 - 439.7 - 49.3 kJ/mol
Proton Relay
Proton Relay via Carbons Proton Relay via Oxygens
EQ8 - TS145 - EQ11 EQ8 - TS146 - EQ11
145.2 - 467.8 - 173.8 kJ/mol 145.8 - 468.0 - 173.8 kJ/mol
Double Proton Transfer
Short Proton Exchange Distant Proton Exchange
EQ11 - TS165 - EQ11 EQ11 - TS166 - EQ11
173.8 - 373.8 - 173.8 kJ/mol 173.8 - 434.1 - 173.8 kJ/mol
Proton Push Transfer
EQ8 - TS152 - HCHO + HCHO
145.2 - 600.0 - 264 kJ/mol
Long Range Proton Relay (1)
H2C=C=CH2 Proton Relay CH3-CN Proton Relay
EQ0 - TS1 - EQ1 EQ8 - TS - EQ11
0.0 - 369.2 - 11.6 kJ/mol 0.0 - 411.9 - 115.08 kJ/mol
Long Range Proton Relay (2)
H-C≡C-C≡C-H Proton Relay
EQ0 - TS0 - EQ1
0.0 - 444.4 -161.4 kJ/mol