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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003967 | -0.001147 | -0.003843 | -0.000067 | -0.000114 | -0.000114 | -0.000126 | -0.107846 | -0.107919 | -0.000901 | -0.030120 | -0.084112 | -0.165963 | -0.220340 |
MP3=FULL | -0.000096 | -0.000671 | |||||||||||||
MP4=FULL | -0.001243 | -0.000104 | -0.105100 | -0.092516 | -0.180472 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.000100 | -0.032806 | -0.091689 | -0.178201 | -0.236045 | |||||||||
CCSD(T)=FULL | -0.000104 | -0.033191 | -0.092824 | -0.180892 | -0.241743 | ||||||||||
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 |