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 | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002251 | -0.008281 | -0.008281 | -0.006677 | -0.025668 | -0.025308 | -0.025724 | -0.094590 | -0.093949 | -0.038436 | -0.084973 | -0.012733 | -0.078594 | -0.078594 |
MP3=FULL | -0.022044 | -0.036289 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.023737 | -0.080895 | ||||||||||||
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 | cc-pV(T+d)Z |