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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000520 | -0.001153 | -0.001153 | -0.001177 | -0.004325 | -0.004744 | -0.004829 | -0.016946 | -0.017036 | -0.004728 | -0.015774 | -0.001792 | -0.012897 | -0.025281 | -0.002168 | -0.015804 | -0.025832 | -0.033414 | -0.044278 | |
MP3=FULL | -0.004442 | -0.006049 | |||||||||||||||||||
MP4=FULL | -0.001134 | -0.004460 | -0.018277 | -0.001733 | -0.013639 | -0.002123 | -0.016889 | ||||||||||||||
Coupled Cluster | CCSD=FULL | -0.004406 | -0.016959 | -0.001690 | -0.013493 | -0.026939 | -0.002073 | -0.016733 | -0.027526 | ||||||||||||
CCSD(T)=FULL | -0.004456 | -0.017055 | -0.001722 | -0.013622 | -0.027173 | -0.002110 | -0.016871 | -0.027763 | -0.013622 | -0.036093 | -0.046982 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ |