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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 | -0.002538 | -0.010262 | -0.010262 | -0.008021 | -0.028264 | -0.029271 | -0.030003 | -0.112445 | -0.113330 | -0.049649 | -0.102615 | -0.015172 | -0.093247 | -0.017414 | -0.110595 |
| MP3=FULL | -0.027816 | -0.029584 | -0.107262 | -0.014298 | -0.096066 | |||||||||||
| MP4=FULL | -0.009863 | -0.027927 | -0.118245 | -0.014279 | -0.089863 | -0.016510 | ||||||||||
| B2PLYP=FULL | -0.000768 | -0.003071 | -0.003071 | -0.002395 | -0.008362 | -0.008653 | -0.008868 | -0.032173 | -0.032438 | -0.014476 | -0.029385 | -0.004524 | -0.027080 | -0.005190 | -0.031988 | |
| Coupled Cluster | CCSD=FULL | -0.027527 | -0.049715 | -0.107140 | -0.013990 | -0.095652 | -0.016190 | -0.114695 | ||||||||
| CCSD(T)=FULL | -0.027857 | -0.107839 | -0.014200 | -0.096404 | -0.016419 | |||||||||||
| 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 |