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 | -0.002802 | -0.011905 | -0.011905 | -0.009220 | -0.032233 | -0.033251 | -0.034077 | -0.130948 | -0.131790 | -0.056542 | -0.119342 | -0.017148 | -0.106488 | -0.019963 | -0.127065 |
MP3=FULL | -0.033575 | -0.124621 | -0.016094 | -0.109406 | ||||||||||||
MP4=FULL | -0.011400 | -0.031865 | -0.137319 | -0.016092 | -0.018892 | |||||||||||
B2PLYP=FULL | -0.000850 | -0.003557 | -0.003557 | -0.002751 | -0.009536 | -0.009828 | -0.010072 | -0.037436 | -0.037689 | -0.016481 | -0.034148 | -0.005110 | -0.030907 | -0.005946 | -0.036743 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.031761 | -0.015990 | -0.109670 | -0.018780 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.031383 | -0.124469 | -0.015743 | -0.108853 | -0.018507 | ||||||||||
CCSD(T)=FULL | -0.031774 | -0.125281 | -0.015994 | -0.048549 | ||||||||||||
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 |