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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 | -0.000989 | -0.007104 | -0.007104 | -0.004779 | -0.014667 | -0.015537 | -0.016151 | -0.075245 | -0.075996 | -0.035028 | -0.069039 | -0.009812 | -0.058718 | -0.011401 | -0.068635 |
| MP3=FULL | -0.014088 | -0.015589 | -0.071458 | -0.009164 | -0.059760 | |||||||||||
| MP4=FULL | -0.006748 | -0.014124 | -0.078319 | -0.009113 | -0.059828 | -0.010692 | -0.070484 | |||||||||
| B2PLYP=FULL | -0.000297 | -0.002101 | -0.002101 | -0.001410 | -0.004308 | -0.004558 | -0.004738 | -0.021360 | -0.021582 | -0.010097 | -0.019627 | -0.002884 | -0.016953 | -0.003353 | -0.019748 | |
| Coupled Cluster | CCSD=FULL | -0.013939 | -0.035268 | -0.071314 | -0.008970 | -0.059366 | -0.010524 | -0.070043 | ||||||||
| CCSD(T)=FULL | -0.014093 | -0.071708 | -0.009079 | -0.022065 | -0.010650 | -0.070510 | ||||||||||
| 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 |