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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.002365 | -0.010314 | -0.010314 | -0.007941 | -0.027396 | -0.028451 | -0.029251 | -0.112323 | -0.113233 | -0.047538 | -0.102548 | -0.015016 | -0.091734 | -0.017496 |
MP3=FULL | -0.026909 | -0.042476 | |||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.107556 | -0.049075 | -0.093750 | -0.013046 | ||||||||||
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 |