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 | -0.001157 | -0.002101 | -0.002101 | -0.002303 | -0.007165 | -0.007773 | -0.008323 | -0.031249 | -0.031542 | -0.012429 | -0.029563 | -0.006780 | -0.030477 | -0.045873 | -0.011374 | -0.035524 | -0.049753 |
MP4=FULL | -0.002069 | -0.007398 | -0.035083 | -0.007159 | -0.033827 | -0.012385 | -0.039419 | |||||||||||
Coupled Cluster | CCSD=FULL | -0.007321 | -0.032731 | -0.007111 | -0.033639 | -0.050360 | -0.012318 | -0.039203 | -0.053909 | |||||||||
CCSD(T)=FULL | -0.007397 | -0.032873 | -0.007157 | -0.033873 | -0.012398 | -0.039468 | ||||||||||||
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 |