Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002756 | -0.010077 | -0.010077 | -0.008130 | -0.029454 | -0.030433 | -0.030996 | -0.112149 | -0.112985 | -0.046946 | -0.132957 | -0.102095 | -0.015034 | -0.093158 | -0.167788 | -0.016979 | -0.110687 | -0.172964 | -0.017378 | -0.113023 |
MP3=FULL | -0.029114 | -0.043296 | |||||||||||||||||||
B2PLYP=FULL | -0.000836 | -0.003024 | -0.003024 | -0.002433 | -0.008727 | -0.009009 | -0.009175 | -0.032144 | -0.032395 | -0.013748 | -0.038332 | -0.029280 | -0.004499 | -0.027096 | -0.005079 | -0.032074 | -0.005196 | -0.032739 | |||
Coupled Cluster | CCSD(T)=FULL | -0.029180 | -0.096517 | -0.016005 | -0.115561 | ||||||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |