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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000390 | -0.003458 | -0.003458 | -0.002320 | -0.006428 | -0.006428 | -0.006976 | -0.036427 | -0.036427 | -0.010254 | -0.003881 | -0.023890 | -0.056568 | -0.004616 | -0.057436 | -0.023890 |
MP3=FULL | -0.006167 | -0.009268 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.006102 | -0.058293 | -0.059194 | |||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVQZ | cc-pV(T+d)Z |