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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Nuclear repulsion energy | |
| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|
| density functional | M06-2X | 1119.089652 | |||||
| B97D3 | 1116.625665 | ||||||
| Moller Plesset perturbation | B2PLYP=FULLultrafine | 1113.855648 | 1110.353272 | 1118.666119 | 1118.303240 | ||
| 6-31G* | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVTZ | daug-cc-pVTZ |
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