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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.004091 | -0.009951 | -0.027490 | -0.005602 | -0.020102 | -0.020102 | -0.021280 | -0.205657 | -0.205657 | -0.040647 | -0.083299 | -0.095687 | -0.232707 |
MP3=FULL | -0.018274 | -0.029257 | ||||||||||||
MP4=FULL | -0.009315 | -0.018597 | -0.202522 | -0.102590 | -0.244448 | |||||||||
Coupled Cluster | CCSD=FULL | -0.018144 | -0.083721 | -0.101080 | -0.239676 | |||||||||
CCSD(T)=FULL | -0.018564 | -0.084945 | -0.102728 | -0.244228 | ||||||||||
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 |