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 | -0.002833 | -0.015281 | -0.015281 | -0.011462 | -0.039616 | -0.039615 | -0.041325 | -0.168867 | -0.168867 | -0.083639 | -0.153640 | -0.020698 | -0.129916 | -0.024941 | -0.153858 |
MP3=FULL | -0.038903 | -0.040642 | -0.160104 | -0.019345 | -0.133718 | |||||||||||
MP4=FULL | -0.014555 | -0.038831 | -0.175454 | -0.019260 | -0.133668 | -0.023456 | -0.159421 | |||||||||
B2PLYP=FULL | -0.000860 | -0.004558 | -0.004558 | -0.003418 | -0.011749 | -0.011749 | -0.012251 | -0.048252 | -0.048252 | -0.024386 | -0.043925 | -0.006181 | -0.037882 | -0.007439 | -0.044659 | |
Coupled Cluster | CCSD=FULL | -0.038308 | -0.159691 | -0.018831 | -0.132548 | |||||||||||
CCSD(T)=FULL | -0.038779 | -0.160777 | -0.019149 | -0.133760 | ||||||||||||
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 |