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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000558 | -0.009614 | -0.016644 | -0.017039 | -0.044061 | -0.044061 | -0.046762 | -0.429211 | -0.429211 | -0.129467 | -0.122783 | -0.017485 | -0.090851 | -0.022502 | -0.103660 |
MP3=FULL | -0.041422 | -0.097737 | ||||||||||||||
MP4=FULL | -0.008908 | -0.043081 | -0.412809 | -0.016130 | -0.088006 | -0.020932 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.041726 | -0.114545 | -0.015627 | -0.084852 | -0.020373 | ||||||||||
CCSD(T)=FULL | -0.042918 | -0.116791 | -0.016186 | -0.086833 | -0.021021 | |||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |