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 | -0.004680 | -0.017269 | -0.017269 | -0.014149 | -0.049979 | -0.051667 | -0.052775 | -0.188086 | -0.189496 | -0.089118 | -0.223583 | -0.171565 | -0.025670 | -0.158566 | -0.030793 | -0.190510 |
B2PLYP=FULL | -0.001420 | -0.005179 | -0.005179 | -0.004234 | -0.014782 | -0.015267 | -0.015596 | -0.053889 | -0.054312 | -0.025919 | -0.064391 | -0.049211 | -0.007665 | -0.046031 | -0.009181 | -0.055087 | |
Coupled Cluster | CCSD=FULL | -0.048827 | -0.089364 | -0.179361 | -0.023587 | -0.028569 | |||||||||||
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 |