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-pVQZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.040369 | -0.000982 | -0.001510 | -0.001452 | -0.002216 | -0.002255 | -0.002279 | -0.131280 | -0.131392 | -0.008515 | -0.001152 | -0.010989 | -0.010989 | |
MP3=FULL | -0.002210 | -0.007955 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.035238 | |||||||||||||
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-pVQZ | cc-pV(T+d)Z |