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) |