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