Theoretical dissociation limits estimated at three levels of theory. Present work: CASPT2(11,10). Previous work: CASPT2(5,4) (ref. 26) and MRCI(5,4) (ref. 25). Experimental appearances energies from this work for the three main dissociation channels are also included.
| Dissociation | Experimental appearances energies | CASPT2(11,10) | CASPT2(5,4)26 | MRCI(5,4)25 |
|---|---|---|---|---|
| I(2P3/2) + CH3+ | 12.25 | 12.21 | 12.09 | 12.12 |
| I+(3P2) + CH3 | 12.85 | 12.73 | 12.95 | 12.30 |
| I(2P1/2) + CH3+ | 13.14 | 13.05 | 13.15 | |
| I+(3P1) + CH3 | 13.51 | 13.23 | ||
| I+(3P0) + CH3 | 13.84 | 13.16 | ||
| I+(1D2) + CH3 | 14.49 | 14.15 | ||
| I+(1S0) + CH3 | 16.21 | |||
| CH2I+(X̃1A1) + H | 12.82 | 12.73 |