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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.017170 | -0.006875 | -0.008568 | -0.001036 | -0.002530 | -0.002654 | -0.002890 | -0.125858 | -0.125989 | -0.007943 | -0.152066 | -0.052947 |
MP3=FULL | -0.002276 | -0.002635 | -0.148379 | -0.055793 | |||||||||
MP4=FULL | -0.006982 | -0.002309 | -0.123933 | -0.149445 | |||||||||
B2PLYP=FULL | -0.006542 | -0.003069 | -0.003460 | -0.000301 | -0.000733 | -0.000768 | -0.000837 | -0.035634 | -0.035672 | -0.002286 | -0.043229 | -0.017148 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.002291 | -0.149297 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.002266 | -0.007777 | -0.148032 | -0.056773 | ||||||||
CCSD(T)=FULL | -0.002292 | -0.149289 | -0.057398 | ||||||||||
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 |