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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001881 | -0.010234 | -0.018122 | -0.007262 | -0.025365 | -0.026472 | -0.027332 | -0.176222 | -0.177063 | -0.046958 | -0.079664 | -0.014773 | -0.082342 | -0.017176 | -0.094979 |
MP3=FULL | -0.024345 | -0.033017 | ||||||||||||||
MP4=FULL | -0.009739 | -0.024678 | -0.179070 | -0.013776 | -0.083523 | -0.016186 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.024104 | -0.081055 | -0.013322 | -0.081949 | -0.015652 | ||||||||||
CCSD(T)=FULL | -0.024531 | -0.081958 | -0.013647 | -0.083192 | -0.016024 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |