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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.017338 | -0.005829 | -0.007195 | -0.002342 | -0.007859 | -0.007859 | -0.008246 | -0.143897 | -0.143897 | -0.015442 | -0.172404 | -0.067407 |
MP3=FULL | -0.007636 | -0.008025 | -0.169828 | -0.071162 | |||||||||
MP4=FULL | -0.005797 | -0.007630 | -0.142889 | -0.171169 | |||||||||
B2PLYP=FULL | -0.006711 | -0.002297 | -0.002671 | -0.000697 | -0.002333 | -0.002333 | -0.002446 | -0.040851 | -0.040851 | -0.004519 | -0.049170 | -0.021037 | |
Quadratic configuration interaction | QCISD(T)=FULL | -0.007619 | -0.170955 | ||||||||||
QCISD(TQ)=FULL | -0.007621 | -0.008012 | -0.171668 | ||||||||||
Coupled Cluster | CCSD=FULL | -0.007523 | -0.015405 | -0.169409 | -0.072006 | ||||||||
CCSD(T)=FULL | -0.007623 | -0.170930 | -0.072814 | ||||||||||
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 |