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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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001821 | -0.012384 | -0.012384 | -0.008524 | -0.026368 | -0.027558 | -0.131548 | -0.132513 | -0.059318 | -0.120267 | -0.016829 | -0.102363 | -0.020159 | |
| MP3=FULL | -0.025412 | -0.027806 | |||||||||||||
| MP4=FULL | -0.032573 | -0.032475 | -0.015613 | -0.114955 | |||||||||||
| B2PLYP=FULL | -0.000546 | -0.003660 | -0.003660 | -0.002518 | -0.007743 | -0.008084 | -0.008432 | -0.037344 | -0.037631 | -0.017070 | -0.034192 | -0.004947 | -0.029526 | -0.005925 | |
| Coupled Cluster | CCSD=FULL | -0.025155 | |||||||||||||
| CCSD(T)=FULL | -0.025389 | ||||||||||||||
| 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 |