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[交流] 【求助】BDE计算

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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