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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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.000077 | -0.005061 | -0.011846 | -0.011659 | -0.029657 | -0.029657 | -0.030845 | -0.412201 | -0.412201 | -0.090136 | -0.082537 | -0.009859 | -0.057479 | -0.012391 | -0.063230 | |
| MP3=FULL | -0.027777 | -0.051194 | -0.072195 | -0.008669 | -0.051075 | ||||||||||||
| MP4=FULL | -0.004796 | -0.028727 | -0.389235 | -0.009275 | -0.055514 | -0.011801 | -0.061105 | ||||||||||
| B2PLYP=FULL | -0.000026 | -0.001510 | -0.003598 | -0.003410 | -0.009064 | -0.009064 | -0.009413 | -0.120806 | -0.120806 | -0.027644 | -0.024298 | -0.003011 | -0.017137 | -0.003777 | -0.018781 | ||
| Coupled Cluster | CCSD=FULL | -0.027837 | -0.074711 | -0.008713 | -0.052368 | -0.102373 | -0.011083 | -0.057758 | |||||||||
| CCSD(T)=FULL | -0.028444 | -0.076542 | -0.009107 | -0.054050 | -0.011570 | -0.059487 | |||||||||||
| 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ |