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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000525 | -0.005159 | -0.005159 | -0.003286 | -0.009908 | -0.010067 | -0.010696 | -0.055734 | -0.055906 | -0.021762 | -0.050884 | -0.006552 | -0.040404 | -0.087143 | -0.007663 | -0.046073 | -0.088582 |
MP3=FULL | -0.009500 | -0.021340 | ||||||||||||||||
MP4=FULL | -0.004889 | -0.009555 | -0.057466 | -0.006084 | -0.040931 | -0.007194 | -0.046984 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.009403 | -0.052465 | -0.005972 | -0.040559 | -0.089492 | -0.007059 | -0.046633 | -0.091120 | |||||||||
CCSD(T)=FULL | -0.009523 | -0.052746 | -0.006057 | -0.040967 | -0.092713 | -0.007194 | -0.046972 | -0.059001 | ||||||||||
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 |