cations Etot(Eh) Etot(Eh) Ion Eh IP eV IP Etot(Eh) Etot(Eh) Ion Eh IP eV IP
exp exp K'-Model K'-Model
Li 3 -7.4777 -7.2795 0.1982 5.3933 -7.4466 -7.2900 0.1566 4.2613
Be Cv 4 -14.6679 -14.3253 0.3426 9.3226 -14.5862 -14.2513 0.3349 9.1131
B Dh 5 -24.6573 -24.3524 0.3049 8.2968 -24.6025 -24.1613 0.4412 12.0057
C Td 6 -37.8544 -37.4406 0.4138 11.2601 -37.8358 -37.2683 0.5675 15.4425
N Td 7 -54.6100 -54.0759 0.5341 14.5336 -54.3658 -53.9192 0.4466 12.1526
O Td 8 -75.1073 -74.6068 0.5005 13.6193 -74.8001 -74.1233 0.6768 18.4167
F Td 9 -99.8027 -99.1625 0.6402 17.4207 -99.5191 -98.5819 0.9372 25.5025
Ne Td 10 -129.0457 -128.2532 0.7925 21.5650 -128.9080 -127.6770 1.2310 33.4972
O C3v 8 -75.1073 -74.8001 -74.1866 0.6135 16.6334
F C2v 9 -99.8027 -99.6169 -98.6997 0.9172 24.8675
Ne C3v 10 -129.0457 -128.9080 -127.7900 1.1180 30.3116