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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 | -0.003034 | -0.013971 | -0.029294 | -0.008658 | -0.026148 | -0.026148 | -0.027993 | -0.267061 | -0.267061 | -0.053481 | -0.077618 | -0.016439 | -0.098589 | -0.019365 | -0.107660 |
MP3=FULL | -0.024750 | |||||||||||||||
MP4=FULL | -0.013150 | -0.025107 | -0.267353 | -0.015290 | -0.098793 | -0.018235 | -0.107951 | |||||||||
Coupled Cluster | CCSD=FULL | -0.024342 | -0.076431 | -0.014788 | -0.096508 | -0.017685 | -0.105881 | |||||||||
CCSD(T)=FULL | -0.025029 | -0.077880 | -0.015294 | -0.098629 | -0.018250 | -0.107937 | ||||||||||
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 |