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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | -0.007521 | -0.010497 | -0.015913 | -0.007305 | -0.018323 | -0.018780 | -0.021184 | -0.180829 | -0.181262 | -0.042123 | -0.225269 | -0.122505 | -0.013476 | -0.146406 | -0.016098 | -0.119429 | -0.168422 | -0.144037 | -0.468055 | -0.018428 | -0.128548 | |
MP3=FULL | -0.017583 | -0.020496 | -0.124190 | -0.012739 | -0.107077 | -0.145071 | -0.475717 | -0.017765 | -0.129564 | ||||||||||||||
MP4=FULL | -0.010100 | -0.018028 | -0.183296 | -0.229743 | -0.012921 | -0.015612 | -0.121962 | -0.148004 | -0.479385 | -0.125817 | |||||||||||||
B2PLYP=FULL | -0.002493 | -0.003221 | -0.004931 | -0.002247 | -0.005600 | -0.005732 | -0.006474 | -0.052649 | -0.052784 | -0.012643 | -0.065894 | -0.035953 | -0.004103 | -0.031841 | -0.004912 | -0.035493 | -0.042972 | -0.134649 | -0.005645 | -0.038142 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.012897 | |||||||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.017600 | -0.124640 | -0.012630 | -0.015242 | ||||||||||||||||||
CCSD(T)=FULL | -0.017998 | ||||||||||||||||||||||
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |