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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.000850 | -0.000730 | -0.000730 | -0.000756 | -0.001398 | -0.001398 | -0.001513 | -0.026141 | -0.026141 | -0.004896 | -0.025795 | -0.000791 | -0.023546 | -0.032361 | -0.000960 | -0.024258 | -0.033371 | -0.023546 | -0.058544 | -0.074915 | -0.074988 |
MP3=FULL | -0.001371 | -0.001938 | ||||||||||||||||||||
MP4=FULL | -0.000702 | -0.001373 | -0.030528 | -0.000795 | -0.027706 | -0.000963 | -0.028487 | -0.067471 | -0.083307 | -0.083392 | ||||||||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.031999 | ||||||||||||||||||||
Coupled Cluster | CCSD=FULL | -0.001289 | -0.029590 | -0.000738 | -0.027527 | -0.037015 | -0.000899 | -0.028296 | -0.038142 | -0.067273 | -0.082868 | -0.082834 | ||||||||||
CCSD(T)=FULL | -0.001375 | -0.029736 | -0.000793 | -0.027845 | -0.037522 | -0.000966 | -0.028632 | -0.038655 | -0.067550 | -0.083361 | -0.083448 | |||||||||||
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 | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ |