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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003180 | -0.011743 | -0.011743 | -0.009503 | -0.034060 | -0.035223 | -0.035904 | -0.130489 | -0.131432 | -0.055138 | -0.154880 | -0.118912 | -0.017494 | -0.108572 | -0.019802 | -0.129527 |
MP3=FULL | -0.033705 | -0.035581 | -0.161297 | -0.124629 | -0.016539 | -0.112174 | |||||||||||
MP4=FULL | -0.011319 | -0.033848 | -0.137539 | -0.016510 | |||||||||||||
B2PLYP=FULL | -0.000965 | -0.003524 | -0.003524 | -0.002845 | -0.010097 | -0.010432 | -0.010633 | -0.037400 | -0.037684 | -0.016152 | -0.044653 | -0.034104 | -0.005239 | -0.031605 | -0.005925 | -0.037530 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.033752 | -0.112580 | ||||||||||||||
Coupled Cluster | CCSD(T)=FULL | -0.033765 | -0.016422 | -0.112587 | -0.018709 | -0.135357 | |||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |