| MO |
KTa |
mKTb |
OVGFc |
DFTd |
Expte [40] |
SAC-CI/6-31+G(d)f |
| 8a” |
8.96 |
10.01 |
8.00 |
8.32 |
8.55 |
8.09 |
| 7a” |
12.30 |
11.86 |
10.73 |
ncg |
|
10.26 |
| 35a’ |
12.67 |
11.16 |
10.80 |
ncg |
|
10.75 |
| 34a’ |
12.95 |
11.55 |
11.20 |
10.13 |
10.5 |
10.78 |
| 6a” |
12.94 |
12.35 |
11.14 |
10.69 |
10.7 |
11.32 |
| 33a’ |
13.79 |
12.01 |
11.89 |
11.29 |
11.2 |
|
| 5a” |
13.53 |
12.92 |
11.80 |
11.78 |
11.8 |
|
| 4a” |
15.16 |
14.09 |
13.51 |
13.07 |
|
|
| 32a’ |
17.24 |
14.93 |
15.13 |
ncg |
|
|
| 3a” |
16,17 |
14.89 |
14.36 |
14.04 |
|
|
| 31a’ |
17.67 |
15.23 |
15.55 |
14.47 |
|
|
| 2a” |
17.87 |
16.09 |
15.77 |
15.29 |
|
|
| 30a’ |
18.05 |
15.51 |
15.90 |
15.34 |
|
|
| 29a’ |
18.89 |
16.53 |
16.68 |
ncg |
|
|
| 27a’ |
19.53 |
17.49 |
17.56 |
15.65 |
|
|
| 28a’ |
19.14 |
16.89 |
16.97 |
16.34 |
|
|
| 1a” |
19.30 |
17.23 |
16.90 |
16.44 |
|
|
| 26a’ |
20.79 |
18.25 |
18.42 |
17.81 |
|
|
| 25a’ |
|
|
|
18.66 |
|
|
| 24a’ |
|
|
|
19.82 |
|
|
| 23a’ |
|
|
|
20.82 |
|
|
| 22a’ |
|
|
|
21.46 |
|
|
aKoopmans’ theorm /6-311+G(d,p) [41]
bmeta-Koopmans’ theorm(SAOP)/et-pVQZ
cOuter-valence Green’s function/6-311+(d,p)
dΔPBE0(SAOP)/et-pVQZ
eDougherty et al. [40]
fFarrokhpour and Ghandehari [41]
gNo convergence |