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