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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.003891 | -0.015263 | -0.015263 | -0.012005 | -0.041207 | -0.044381 | -0.045223 | -0.167974 | -0.170447 | -0.079069 | -0.200063 | -0.154100 | -0.023519 | -0.142757 | -0.027682 |
MP3=FULL | -0.040612 | |||||||||||||||
B2PLYP=FULL | -0.001177 | -0.004554 | -0.004554 | -0.003578 | -0.012166 | -0.013075 | -0.013323 | -0.048003 | -0.048741 | -0.022918 | -0.057455 | -0.044105 | -0.006987 | -0.041328 | -0.008218 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.040702 | -0.021994 | |||||||||||||
Coupled Cluster | CCSD=FULL | -0.040247 | -0.079678 | |||||||||||||
CCSD(T)=FULL | -0.040715 | -0.021995 | ||||||||||||||
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 |