MP2/6-311++G( d , p ) study of ten ionic hydrogen-bonded binary systems: Structures, normal modes, thermodynamics, and counterpoise energies
Fully optimized structures, normal vibrational modes, and thermodynamic functions were obtained at the MP2/6-311++G(d,p) level for the following ionic hydrogen-bonded systems: H3O+/H2O, NH+4/H2O, NH+4/NH3, CH3NH+3/H2O, CH3NH+3/NH3, OH−/H2O, CH3O−/H2O, cyanide/H2O, HCC−/H2O, and formate/H2O. The calc...
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| Veröffentlicht in: | The Journal of chemical physics 1995-05, Vol.102 (20), p.8029-8039 |
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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