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 | -0.000125 | -0.005227 | -0.012058 | -0.012025 | -0.029597 | -0.029729 | -0.030826 | -0.411300 | -0.411439 | -0.089818 | -0.083316 | -0.010272 | -0.059075 | -0.111711 | -0.013000 | -0.066041 | -0.114447 |
MP4=FULL | -0.004913 | -0.028865 | -0.389081 | -0.009626 | -0.056966 | -0.012297 | -0.063718 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.027998 | -0.075301 | -0.009086 | -0.053944 | -0.103460 | -0.011616 | -0.060556 | -0.106004 | |||||||||
CCSD(T)=FULL | -0.028623 | -0.077213 | -0.009493 | -0.055622 | -0.105759 | -0.012105 | -0.062211 | -0.108516 | ||||||||||
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 |