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 | -0.000580 | -0.004850 | -0.004850 | -0.003343 | -0.011688 | -0.011688 | -0.012239 | -0.055788 | -0.055788 | -0.024733 | -0.050933 | -0.006458 | -0.040551 | -0.084814 | -0.007481 | -0.047638 | -0.086229 |
MP3=FULL | -0.011311 | -0.011863 | -0.052953 | -0.006015 | -0.041081 | |||||||||||||
MP4=FULL | -0.004669 | -0.011304 | -0.057725 | -0.005995 | -0.041234 | -0.007000 | -0.048782 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.010995 | -0.052673 | -0.005796 | -0.040308 | -0.086935 | -0.006765 | -0.047709 | -0.088396 | |||||||||
CCSD(T)=FULL | -0.011159 | -0.053034 | -0.005917 | -0.040768 | -0.087878 | -0.006901 | -0.048155 | -0.089347 | ||||||||||
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 |