24小时热门版块排行榜

>论坛更新日志 (4066)
>导师招生 (345)
>休闲灌水 (173)
>招聘信息布告栏 (143)
>虫友互识 (127)
>论文道贺祈福 (114)
>文献求助 (105)
>硕博家园 (100)
>找工作 (46)
>考研 (46)
>考博 (44)
>基金申请 (42)
>博后之家 (34)
>生物科学 (29)
>教师之家 (24)
>公派出国 (20)

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

G03W

银虫 (正式写手)

应助: 17 (小学生)
金币: 274.7
散金: 21
红花: 22
帖子: 583
在线: 99.6小时
虫号: 812752
注册: 2009-07-21
性别: MM
专业: 结构化学

[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

回复此楼