20221129
reaction :H2 + H → H + H2 method:MP2/6-31+G(d,p) Tip: When you calculate ts, remember to calculate irc.
Input file
H2: H: H3ts:
H3ts-irc:
Result:
H3 | kcal/mole |
H2+H | -1038.9 |
ts | -1023.5 |
barrier height | 15.4 |
reaction :CH4 +OH․→ H2O + CH3․ method:MP2/6-31+G(d,p)
Input file
CH4:
OH:
CH4OHts:
CH4OH-irc: