State |
Superatomic shell |
|
Basis set |
Basis set |
Basis set |
Basis
set |
Basis set |
Basis set |
Basis set |
Basis set |
Basis set |
Basis
set |
Basis set |
|
|
|
9 |
9 |
9 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
|
|
Li |
TZ |
TZ |
TZ |
TZ |
TZ |
TZ |
ATZ |
TZ |
ATZ |
ATZ |
ATZ |
|
|
C |
TZ |
TZ |
TZ |
TZ |
TZ |
ATZ |
TZ |
ATZ |
TZ |
ATZ |
ATZ |
|
|
H |
DATZ |
DATZ |
DATZ |
TZ |
ATZ |
TZ |
TZ |
ATZ |
ATZ |
TZ |
ATZ |
|
|
|
1270 a
|
1270 a
|
1270 a
|
910 a
|
1090 a
|
1230 a
|
926
a
|
1410 a
|
1106
a
|
1246 a
|
1426
a
|
|
|
|
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
Excitation energies |
|
|
|
D2 |
P3 |
P3+ |
P3+ |
P3+ |
P3+ |
P3+ |
P3+ |
P3+ |
P3+ |
P3+ |
12Ag
|
12S |
|
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
0.000 |
12T1u
|
12P |
|
0.426 |
0.394 |
0.398 |
0.173 |
0.431 |
0.389 |
0.405 |
0.412 |
0.397 |
0.400 |
0.396 |
12Hg
|
12D |
|
1.007 |
0.949 |
0.956 |
− |
1.147 |
1.157 |
1.819 |
1.038 |
1.099 |
1.171 |
1.028 |
22Ag
|
22S |
|
1.262 |
1.279 |
1.276 |
− |
2.268 |
− |
1.711 |
b51 |
1.299 |
1.381 |
1.278 |
12T2u
|
12F |
|
1.469 |
1.410 |
1.417 |
− |
1.746 |
1.677 |
− |
b52 |
1.724 |
1.684 |
1.599 |
12Gu
|
12F |
|
1.534 |
1.469 |
1.477 |
− |
1.884 |
1.950 |
− |
1.685 |
1.858 |
1.952 |
1.670 |
22T1u
|
22P |
|
1.483 |
1.457 |
1.460 |
b1 |
b2 |
2.218 |
1.707 |
b53 |
1.595 |
1.557 |
1.529 |
22Hg
|
22D |
|
1.846 |
1.798 |
1.804 |
|
|
|
− |
|
− |
− |
|
12Gg
|
12G |
|
1.971 |
1.906 |
1.914 |
|
|
|
− |
|
− |
− |
|
22T2u
|
22F |
|
2.109 |
2.076 |
2.080 |
|
|
|
− |
|
− |
− |
|
22Gu
|
22F |
|
2.298 |
2.240 |
2.247 |
|
|
|
− |
|
− |
− |
|
32T1u
|
− |
|
|
|
|
|
|
|
b4 |
|
b6 |
b7 |
|