III.G.10.a. |
Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)
For CH(CN)3 (tricyanomethane)
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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002233 | -0.011764 | -0.011764 | -0.008796 | -0.030579 | -0.030757 | -0.031845 | -0.131082 | -0.131246 | -0.062586 | -0.156145 | -0.119316 | -0.016110 | -0.100931 | -0.019258 | -0.119556 |
MP3=FULL | -0.030025 | -0.031309 | -0.162101 | -0.124383 | -0.015071 | -0.103850 | |||||||||||
MP4=FULL | -0.011205 | -0.018118 | |||||||||||||||
B2PLYP=FULL | -0.000678 | -0.003510 | -0.003510 | -0.002623 | -0.009070 | -0.009121 | -0.009441 | -0.037459 | -0.037508 | -0.018252 | -0.044899 | -0.034113 | -0.004811 | -0.029435 | -0.005745 | -0.034715 | |
Coupled Cluster | CCSD=FULL | -0.029585 | -0.063513 | -0.161369 | -0.124087 | -0.014673 | -0.102991 | -0.017736 | -0.123168 | ||||||||
CCSD(T)=FULL | -0.029947 | -0.163049 | -0.124919 | -0.014918 | -0.103941 | -0.018021 | -0.124075 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |