Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically
Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6...
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| Formato: | Capítulo de libro |
| Lenguaje: | inglés |
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IntechOpen
2020
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| Acceso en línea: | https://www.intechopen.com/chapters/73891 |
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