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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 | -0.001880 | -0.011056 | -0.018548 | -0.008103 | -0.029223 | -0.030482 | -0.031405 | -0.123484 | -0.124536 | -0.052845 | -0.095476 | -0.016488 | -0.097235 | -0.019400 | -0.112161 |
| MP3=FULL | -0.028104 | -0.030265 | -0.097618 | -0.015089 | -0.097340 | |||||||||||
| MP4=FULL | -0.010468 | -0.028390 | -0.127889 | -0.015260 | -0.098588 | -0.018067 | -0.114569 | |||||||||
| B2PLYP=FULL | -0.000571 | -0.003336 | -0.005573 | -0.002437 | -0.008692 | -0.009053 | -0.009329 | -0.035462 | -0.035776 | -0.015539 | -0.027569 | -0.004951 | -0.028466 | -0.005816 | -0.032699 | |
| Coupled Cluster | CCSD=FULL | -0.027854 | -0.097526 | -0.014832 | -0.097034 | -0.017622 | ||||||||||
| CCSD(T)=FULL | -0.028306 | -0.098454 | -0.015169 | -0.048369 | -0.046895 | -0.070907 | ||||||||||
| 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 |