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 | -0.001454 | -0.015491 | -0.023314 | -0.009534 | -0.027442 | -0.027442 | -0.030213 | -0.214743 | -0.214743 | -0.055967 | -0.115569 | -0.019115 | -0.104162 | -0.025465 | -0.117907 |
MP3=FULL | -0.026076 | -0.028812 | -0.116459 | -0.017690 | -0.102756 | |||||||||||
MP4=FULL | -0.014104 | -0.026231 | -0.215524 | -0.017693 | -0.103505 | -0.023976 | ||||||||||
B2PLYP=FULL | -0.000445 | -0.004566 | -0.006937 | -0.002812 | -0.008093 | -0.008093 | -0.008894 | -0.061128 | -0.061128 | -0.016429 | -0.032847 | -0.005615 | -0.030175 | -0.007486 | -0.034063 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.026202 | -0.017688 | -0.103455 | -0.024013 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.025837 | -0.054235 | -0.116163 | -0.017409 | -0.102221 | -0.023729 | |||||||||
CCSD(T)=FULL | -0.026249 | -0.117067 | -0.017723 | -0.103515 | -0.024069 | |||||||||||
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 |