Table 2.
Method | ΔVg | ||
---|---|---|---|
M06-2X | −11.3 | 18.9 | |
BMC-CCSD//M06-2X | −9.9 | 18.0 | |
G3SX(MP3)//M06-2X | −10.5 | 17.2 | |
G3SX//M06-2X | −10.7 | ||
MC-QDPT//M06-2X | −15.1 | ||
MC-QDPT(4)//M06-2X | −10.6 | ||
B3LYP | −10.3 | ||
HF | −18.4 | ||
MOVB (scheme VDC) | −21.7 | 18.3 | |
MOVB (scheme CDC) | −22.0 | 23.8 | |
EVB | −7.0 | 19.2 | |
22.9, 2.3a |
The first value corresponds to TS1, and the second value corresponds to TS2 (see Table 1 for the geometries of TS1 and TS2).