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 | -0.001773 | -0.014105 | -0.014105 | -0.009636 | -0.029818 | -0.029818 | -0.031786 | -0.150715 | -0.150715 | -0.057040 | -0.136161 | -0.017799 | -0.110609 | -0.021625 | -0.128847 |
MP4=FULL | -0.013217 | -0.029016 | -0.154841 | -0.016523 | -0.111533 | -0.020302 | -0.133151 | |||||||||
Coupled Cluster | CCSD=FULL | -0.028614 | -0.140256 | -0.016188 | -0.110586 | -0.019975 | ||||||||||
CCSD(T)=FULL | -0.028839 | -0.141008 | -0.016394 | -0.111418 | -0.020200 | |||||||||||
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 |