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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003940 | -0.019290 | -0.056912 | -0.046203 | -0.123946 | -0.123946 | -0.127310 | -1.703979 | -1.703979 | -0.362044 | -0.296796 | -0.039589 | -0.247540 | ||
MP3=FULL | -0.115795 | -0.119069 | -0.253008 | -0.034798 | -0.220993 | |||||||||||
B2PLYP=FULL | -0.001294 | -0.005929 | -0.017466 | -0.013631 | -0.038044 | -0.038044 | -0.039050 | -0.500235 | -0.500235 | -0.111506 | -0.088443 | -0.012256 | -0.074392 | -0.015767 | -0.081082 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.119250 | -0.037069 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.116529 | -0.263825 | -0.035283 | -0.227286 | |||||||||||
CCSD(T)=FULL | -0.119160 | -0.271556 | -0.037033 | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |