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 | -0.000605 | -0.002288 | -0.002288 | -0.001562 | -0.004073 | -0.004073 | -0.009495 | -0.044980 | -0.044980 | -0.011194 | -0.042707 | -0.002662 | -0.037357 | -0.063018 | -0.014534 | -0.041607 | -0.067191 |
MP3=FULL | -0.003863 | -0.014867 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003887 | -0.047215 | -0.002482 | -0.041808 | -0.069159 | -0.016285 | -0.046470 | -0.073886 | |||||||||
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 |