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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000377 | -0.005860 | -0.013287 | -0.003834 | -0.014106 | -0.014270 | -0.014969 | -0.066922 | -0.067073 | -0.025956 | -0.043582 | -0.008056 | -0.046182 | -0.088955 | -0.009348 | -0.050860 | -0.090413 |
MP3=FULL | -0.013118 | -0.019629 | ||||||||||||||||
MP4=FULL | -0.005467 | -0.013334 | -0.067741 | -0.007254 | -0.045348 | -0.008533 | -0.050242 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.012943 | -0.043112 | -0.006939 | -0.044221 | -0.087434 | -0.008153 | -0.049061 | -0.088889 | |||||||||
CCSD(T)=FULL | -0.013245 | -0.043722 | -0.007175 | -0.045121 | -0.088943 | -0.008429 | -0.049991 | -0.090416 | ||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |