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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004077 | -0.004390 | -0.014641 | -0.010135 | -0.027200 | -0.027200 | -0.027760 | -0.502763 | -0.502763 | -0.082751 | -0.572315 | -0.094991 | -0.093364 | -0.213201 | -0.302180 |
MP3=FULL | -0.025249 | -0.025788 | -0.516940 | -0.086343 | -0.098931 | -0.218171 | ||||||||||
MP4=FULL | -0.004337 | -0.026169 | -0.476074 | -0.541942 | -0.101087 | -0.225493 | ||||||||||
B2PLYP=FULL | -0.001344 | -0.001352 | -0.004567 | -0.002969 | -0.008340 | -0.008340 | -0.008504 | -0.146430 | -0.146430 | -0.025554 | -0.166794 | -0.028645 | -0.030494 | -0.068625 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.025986 | -0.534918 | -0.224382 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.025421 | -0.076751 | -0.529595 | -0.089587 | -0.099656 | -0.219894 | -0.308531 | ||||||||
CCSD(T)=FULL | -0.025963 | -0.534744 | -0.224221 | -0.316368 | ||||||||||||
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 |