III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CaBr2 (Calcium dibromide)
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004161 | -0.007564 | -0.025508 | -0.020346 | -0.054585 | -0.054585 | -0.055778 | -0.897689 | -0.897689 | -0.165878 | -1.014543 | -0.159642 | -0.100064 | -0.258833 |
MP3=FULL | -0.050704 | -0.051856 | -0.908533 | -0.140162 | -0.104321 | -0.256693 | |||||||||
MP4=FULL | -0.007334 | -0.052538 | -0.847164 | -0.957486 | -0.107145 | -0.268695 | |||||||||
B2PLYP=FULL | -0.001361 | -0.002310 | -0.007876 | -0.005958 | -0.016737 | -0.016737 | -0.017085 | -0.262380 | -0.262380 | -0.051220 | -0.296672 | -0.047855 | -0.032309 | -0.081946 | |
Coupled Cluster | CCSD=FULL | -0.051042 | -0.153816 | -0.934025 | -0.145973 | -0.104967 | -0.259335 | ||||||||
CCSD(T)=FULL | -0.052122 | -0.943258 | -0.149818 | -0.106990 | -0.265603 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ |