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 | -0.000697 | -0.005016 | -0.005016 | -0.003468 | -0.010703 | -0.010703 | -0.011338 | -0.055301 | -0.055301 | -0.022033 | -0.050485 | -0.006126 | -0.037898 | -0.083027 | -0.007089 | -0.044670 | -0.084365 |
MP3=FULL | -0.010315 | -0.010952 | -0.052419 | -0.005657 | -0.038608 | |||||||||||||
MP4=FULL | -0.004676 | -0.010214 | -0.057024 | -0.005541 | -0.038360 | -0.006484 | -0.045603 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.010076 | -0.052177 | -0.005434 | -0.038120 | -0.085576 | -0.006372 | -0.045499 | -0.086974 | |||||||||
CCSD(T)=FULL | -0.010193 | -0.052509 | -0.005509 | -0.038404 | -0.086427 | -0.006454 | -0.045714 | -0.087832 | ||||||||||
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 |