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 | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.001694 | -0.006530 | -0.006530 | -0.005239 | -0.018962 | -0.020180 | -0.020494 | -0.074136 | -0.075107 | -0.030507 | -0.067889 | -0.010164 | -0.062910 | -0.011407 | -0.073774 |
MP4=FULL | -0.006298 | -0.018847 | -0.078578 | -0.009598 | -0.065294 | -0.010832 | -0.076334 | |||||||||
B2PLYP=FULL | -0.000522 | -0.001961 | -0.001961 | -0.001570 | -0.005604 | -0.005952 | -0.006044 | -0.021225 | -0.021517 | -0.008880 | -0.019455 | -0.003027 | -0.018204 | -0.003394 | -0.021290 | |
Coupled Cluster | CCSD=FULL | -0.018533 | -0.071075 | -0.009364 | -0.064387 | |||||||||||
CCSD(T)=FULL | -0.018767 | -0.071538 | -0.009520 | -0.064968 | ||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ |