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 | -0.000652 | -0.009415 | -0.016924 | -0.006131 | -0.020468 | -0.020468 | -0.021871 | -0.104389 | -0.104389 | -0.040056 | -0.162976 | -0.077339 | -0.012653 | -0.073406 | -0.015414 | -0.081531 |
B2PLYP=FULL | -0.000205 | -0.002818 | -0.005061 | -0.001839 | -0.006098 | -0.006098 | -0.006510 | -0.029819 | -0.029819 | -0.011817 | -0.046913 | -0.022201 | -0.003774 | -0.021474 | -0.004601 | -0.023782 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.019548 | -0.163473 | -0.011562 | -0.072619 | -0.014324 | -0.081240 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.019197 | -0.037475 | -0.161780 | -0.077899 | -0.011293 | -0.071562 | -0.014004 | -0.080146 | ||||||||
CCSD(T)=FULL | -0.019539 | -0.163445 | -0.078584 | -0.011554 | -0.072604 | -0.014312 | -0.081224 | ||||||||||
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 |