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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 | |
| 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | -0.006058 | -0.012597 | -0.012597 | -0.013534 | -0.067511 | -0.067511 | -0.027656 | -0.007981 | -0.045437 | -0.092275 | -0.009395 | -0.048679 | -0.116437 | -0.251033 | -0.390056 | -0.390628 |
| MP3=FULL | -0.011525 | -0.019714 | -0.389954 | ||||||||||||||
| MP4=FULL | -0.392151 | ||||||||||||||||
| B2PLYP=FULL | -0.110913 | ||||||||||||||||
| Coupled Cluster | CCSD=FULL | -0.011387 | -0.025266 | -0.043272 | -0.046518 | -0.388588 | |||||||||||
| CCSD(T)=FULL | -0.011646 | -0.007141 | -0.044147 | -0.114324 | -0.251834 | -0.391064 | -0.391587 | ||||||||||
| 3-21G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ |