Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compounds
© 2021 Wiley Periodicals LLC.
| Publié dans: | Journal of computational chemistry. - 1984. - 42(2021), 16 vom: 15. Juni, Seite 1106-1117 |
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| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2021
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article 1H NMR chemical shifts DFT (B3LYP) QTAIM electron density errors metrics gas-phase basicity multilevel computational metrics (G4 and G3B3) proton affinity |
| Accès en ligne |
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