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) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000228 | -0.003678 | -0.003678 | -0.002117 | -0.004892 | -0.005235 | -0.005566 | -0.037351 | -0.037639 | -0.014088 | -0.004449 | -0.026836 | -0.004970 | -0.030619 |
MP3=FULL | -0.004449 | -0.010370 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.004432 | -0.004011 | -0.026689 | -0.004515 | -0.030675 | |||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |