[Bk(CO3)4]4- [Bk(CO3)4]4- [Bk(CO3)4]4- [Bk(CO3)4]4-
SO-CASSCF SO-CASSCF SO-NEVPT2 SO-NEVPT2
0 91% 8A1(8S) + 9% 6A1 (6P) 0 89% 8A1(8S) + 11% 6A1 (6P)
34.1 90% 8A1(8S) + 10% 6A1 (6P) 44.6 90% 8A1(8S) + 10% 6A1 (6P)
47.9 90% 8A1(8S) + 10% 6A1 (6P) 64.3 89% 8A1(8S) + 11% 6A1 (6P)
74.7 91% 8A1(8S) + 9% 6A1 (6P) 94.5 88% 8A1(8S) + 12% 6A1 (6P)
[Bk(CO3)2(OH)2]4- [Bk(CO3)2(OH)2]4- [Bk(CO3)2(OH)2]4- [Bk(CO3)2(OH)2]4-
0 88% 8A1(8S) + 12% 6A1 (6P) 0 86% 8A1(8S) + 14% 6A1 (6P)
52.3 90% 8A1(8S) + 10% 6A1 (6P) 74.7 87% 8A1(8S) + 13% 6A1 (6P)
70.9 91% 8A1(8S) + 9% 6A1 (6P) 96.8 88% 8A1(8S) + 12% 6A1 (6P)
96.4 92% 8A1(8S) + 8% 6A1 (6P) 141.1 89% 8A1(8S) + 11% 6A1 (6P)