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 | -0.000455 | -0.003462 | -0.003462 | -0.002322 | -0.006799 | -0.007345 | -0.007792 | -0.037115 | -0.037560 | -0.012384 | -0.033912 | -0.004769 | -0.028814 | -0.059551 | -0.005468 | -0.032537 | -0.060554 |
MP4=FULL | -0.003243 | -0.006620 | -0.038611 | -0.004457 | -0.029322 | -0.005155 | -0.033332 | |||||||||||
B2PLYP=FULL | -0.000137 | -0.001018 | -0.001018 | -0.000683 | -0.001999 | -0.002154 | -0.002281 | -0.010505 | -0.010638 | -0.003589 | -0.009613 | -0.001397 | -0.008294 | -0.001604 | -0.009349 | |||
Coupled Cluster | CCSD=FULL | -0.006516 | -0.034986 | -0.004377 | -0.029043 | -0.061188 | -0.005064 | -0.033041 | -0.062335 | |||||||||
CCSD(T)=FULL | -0.006587 | -0.025597 | 0.003397 | -0.029286 | -0.061683 | -0.005123 | -0.033301 | -0.062735 | ||||||||||
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 |