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Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 | -0.001171 | -0.005109 | -0.005109 | -0.003835 | -0.012900 | -0.013982 | -0.014276 | -0.055998 | -0.056909 | -0.025836 | -0.051509 | -0.007749 | -0.046943 | -0.009065 | -0.054688 |
| MP3=FULL | -0.012625 | -0.014014 | -0.053737 | -0.007298 | -0.048200 | |||||||||||
| MP4=FULL | -0.004873 | -0.012662 | -0.059180 | -0.007265 | -0.048443 | -0.008564 | -0.056843 | |||||||||
| B2PLYP=FULL | -0.000351 | -0.001522 | -0.001522 | -0.001140 | -0.003804 | -0.004114 | -0.004201 | -0.015980 | -0.016252 | -0.007489 | -0.014721 | -0.002297 | -0.013590 | -0.002686 | -0.015787 | |
| Coupled Cluster | CCSD=FULL | -0.012491 | -0.025976 | -0.053649 | -0.007127 | -0.047960 | -0.008409 | |||||||||
| CCSD(T)=FULL | -0.012633 | -0.053976 | -0.007226 | -0.048363 | -0.008520 | |||||||||||
| 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 |