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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 | -0.003600 | -0.008901 | -0.022912 | -0.014013 | -0.037784 | -0.038701 | -0.040266 | -0.518357 | -0.519098 | -0.103424 | -0.098584 | -0.015214 | -0.105836 | -0.019691 | -0.114912 |
MP3=FULL | -0.035683 | -0.038153 | -0.087688 | -0.013830 | -0.099314 | |||||||||||
B2PLYP=FULL | -0.001182 | -0.002784 | -0.007106 | -0.004194 | -0.011648 | -0.011917 | -0.012390 | -0.152122 | -0.152345 | -0.031906 | -0.029486 | -0.004739 | -0.031876 | -0.006102 | -0.034496 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.036625 | -0.014492 | -0.103760 | -0.018922 | -0.112645 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.035781 | -0.096823 | -0.090451 | -0.013889 | -0.100978 | -0.018155 | -0.109808 | ||||||||
CCSD(T)=FULL | -0.036604 | -0.092854 | -0.014483 | -0.103643 | -0.018900 | -0.112518 | ||||||||||
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 |