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【求助】BDE计算
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ΔE0, ΔZPE, and ΔHoTare the changes in the total energy, the zero point energy and the enthalpy change from 0 to 298 K of the reaction, respectively, which were derived from the calculated results at the B3LYP/6-31G**。 不清楚的是temperature corrections ΔHoT到底在out文件中指的是哪个数据？请大家指导！ CH4的ΔHoT为10.03kj/mol。 我所计算所得为 Zero-point correction= 0.044558 (Hartree/Particle) Thermal correction to Energy= 0.047427 Thermal correction to Enthalpy= 0.048371 Thermal correction to Gibbs Free Energy= 0.027241 Sum of electronic and zero-point Energies= -40.489405 Sum of electronic and thermal Energies= -40.486536 Sum of electronic and thermal Enthalpies= -40.485591 Sum of electronic and thermal Free Energies= -40.506722 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.761 6.473 44.472 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.123 Vibrational 27.983 0.512 0.088 DFT studies toward the design and properties of high-energy density hydrocarbon fuel Journal of Molecular Structure: THEOCHEM, Volume 866, Issues 1-3, 15 October 2008, Pages 63-74 Li-Mei Qiu, Dan-Yang Ye, Wei Wei, Ke-Hai Chen, Jun-Xian Hou, Jian Zheng, Xue-Dong Gong, He-Ming Xiao 原文：http://www.sciencedirect.com/sci ... 0ba6e7792c739525b1d |
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