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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001168 | -0.023805 | -0.061890 | -0.014891 | -0.051842 | -0.051842 | -0.055004 | -0.317219 | -0.317219 | -0.103211 | -0.549034 | -0.138299 | -0.031632 | -0.172643 | -0.038397 | -0.184725 |
B2PLYP=FULL | -0.000367 | -0.018655 | -0.004512 | -0.015599 | -0.015599 | -0.016545 | -0.091461 | -0.091461 | -0.030781 | -0.159285 | -0.040656 | -0.009605 | -0.051319 | -0.011615 | -0.054741 | ||
Quadratic configuration interaction | QCISD(T)=FULL | -0.539909 | -0.166774 | -0.034843 | -0.178881 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.046786 | -0.091763 | -0.533181 | -0.132392 | -0.027227 | -0.162974 | -0.033629 | -0.174958 | ||||||||
CCSD(T)=FULL | -0.048047 | -0.539786 | -0.134864 | -0.028248 | -0.166716 | -0.034823 | -0.178815 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |