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 | -0.002045 | -0.010145 | -0.010145 | -0.007565 | -0.025593 | -0.026837 | -0.027733 | -0.111891 | -0.112898 | -0.049883 | -0.102434 | -0.014689 | -0.089745 |
MP3=FULL | -0.025092 | -0.041884 | ||||||||||||
MP4=FULL | -0.009667 | -0.025158 | -0.117272 | -0.013749 | -0.092433 | |||||||||
Coupled Cluster | CCSD=FULL | -0.024809 | ||||||||||||
CCSD(T)=FULL | -0.025099 | |||||||||||||
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 |