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 | -0.000019 | -0.003711 | -0.003711 | -0.002062 | -0.004141 | -0.004176 | -0.004781 | -0.037710 | -0.037794 | -0.009435 | -0.034171 | -0.004243 | -0.025969 | -0.062791 | -0.004610 | -0.028231 | -0.063574 |
MP3=FULL | -0.003661 | -0.081997 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.003716 | -0.034720 | -0.003823 | -0.025568 | -0.063896 | -0.004174 | -0.027912 | -0.064675 | |||||||||
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 |