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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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) | cc-pVDZ | cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.001061 | -0.006864 | -0.006864 | -0.004688 | -0.014380 | -0.015288 | -0.016061 | -0.074307 | -0.075020 | -0.030626 | -0.009425 | -0.057614 |
| MP3=FULL | -0.013893 | -0.028256 | |||||||||||
| Coupled Cluster | CCSD(T)=FULL | -0.013877 | -0.008702 | -0.025465 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ |