| CH4 (1A1) | (2A1) | EA | HOMO |
AV6Z + diff1 (m = 7) 890 MO | −40.498377 | −40.480474 | 0.487 | 0.02176 |
AV6Z + diff1 + diff2 (m = 8) 891 MO | −40.498378 | −40.487940 | 0.284 | 0.01247 |
AV6Z + diff1 + diff2 + diff3 (m = 9) 892 MO | −40.498378 | −40.493945 | 0.120 | 0.00510 |
AV6Z + diff1 + diff2 + diff3 + diff4 (m = 10) 893MO | −40.498379 | −40.496832 | 0.042 | 0.00173 |
AV6Z + diff1 + diff2 + diff3 + diff4 + diff5 (m = 11) 894 MO | −40.498380 | −40.497909 | 0.013 | 0.00054 |