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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) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000571 | -0.015627 | -0.023878 | -0.020489 | -0.057900 | -0.057900 | -0.062087 | -0.482780 | -0.146867 | -0.177286 | -0.025588 | -0.134974 | -0.034483 | -0.159018 | |
MP3=FULL | -0.054857 | -0.059043 | -0.166898 | -0.023143 | -0.127123 | |||||||||||
MP4=FULL | -0.014399 | -0.056702 | -0.467300 | -0.023709 | -0.131631 | -0.032323 | -0.155098 | |||||||||
B2PLYP=FULL | -0.000179 | -0.004563 | -0.007123 | -0.006075 | -0.017725 | -0.017725 | -0.018944 | -0.141203 | -0.141203 | -0.044824 | -0.051063 | -0.007598 | -0.039331 | -0.010222 | -0.046097 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.056688 | -0.023637 | -0.130302 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.055415 | -0.169499 | -0.023076 | -0.128131 | |||||||||||
CCSD(T)=FULL | -0.056756 | -0.171743 | -0.023674 | -0.130337 | ||||||||||||
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 |