III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For NaK+ (Sodium Potassium diatomic cation)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.052733 | -0.001878 | -0.003414 | -0.001512 | -0.002195 | -0.002195 | -0.002286 | -0.238159 | -0.238159 | -0.009020 | -0.106125 |
MP3=FULL | -0.002179 | -0.002266 | -0.108528 | |||||||||
MP4=FULL | -0.001937 | -0.002309 | -0.237443 | |||||||||
B2PLYP=FULL | -0.017382 | -0.000680 | -0.001209 | -0.000556 | -0.000790 | -0.000790 | -0.000822 | -0.070604 | -0.070604 | -0.002999 | -0.033299 | |
Quadratic configuration interaction | QCISD(TQ)=FULL | -0.002292 | -0.002383 | |||||||||
Coupled Cluster | CCSD=FULL | -0.002253 | -0.009467 | -0.111048 | ||||||||
CCSD(T)=FULL | -0.002303 | -0.112781 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |