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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 |
3-21G | 3-21G* | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.013547 | -0.025184 | -0.025184 | -0.026750 | -0.398871 | -0.398871 | -0.074098 | -0.097691 | -0.012074 | -0.069711 | -0.142035 | -0.015061 | -0.076851 | -0.145060 | |
MP4=FULL | -0.005719 | -0.024125 | -0.379551 | -0.011004 | -0.066784 | -0.013920 | -0.073579 | |||||||||
Coupled Cluster | CCSD=FULL | -0.023708 | -0.090283 | -0.010593 | -0.064432 | -0.134482 | -0.013448 | -0.071508 | -0.137329 | |||||||
CCSD(T)=FULL | -0.024019 | -0.091845 | -0.010876 | -0.065937 | -0.136676 | -0.013867 | -0.072885 | -0.139536 | ||||||||
3-21G | 3-21G* | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |