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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 | -0.002322 | -0.008375 | -0.008375 | -0.006777 | -0.024188 | -0.025605 | -0.025999 | -0.093326 | -0.094480 | -0.040707 | -0.085341 | -0.012898 | -0.079272 | -0.015011 | -0.093236 |
| MP3=FULL | -0.023904 | -0.025727 | -0.089396 | -0.012161 | -0.081768 | |||||||||||
| MP4=FULL | -0.008029 | -0.024014 | -0.098787 | -0.012148 | -0.082306 | -0.014246 | -0.097464 | |||||||||
| B2PLYP=FULL | -0.000703 | -0.002511 | -0.002511 | -0.002027 | -0.007159 | -0.007564 | -0.007681 | -0.026735 | -0.027081 | -0.011877 | -0.024474 | -0.003851 | -0.023022 | -0.004478 | -0.026988 | |
| Coupled Cluster | CCSD=FULL | -0.023672 | -0.089310 | -0.011890 | -0.081447 | -0.013955 | -0.096519 | |||||||||
| CCSD(T)=FULL | -0.023959 | -0.089898 | -0.012074 | -0.081397 | -0.014163 | -0.138071 | ||||||||||
| 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 |