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标题: 求问应该相信DFT_CCSDTF12_BAC还是Group additivity得到的理想气体热力学量？ [打印本页]

作者
Author: chengdi123000 时间: 2020-1-11 17:35
标题: 求问应该相信DFT_CCSDTF12_BAC还是Group additivity得到的理想气体热力学量？
如这个链接中RMG软件对N2O5的热力学参数估计：
一个采用

DFT_CCSDTF12_BAC方法

Species label: NO2ONO2

ΔH∘f(298 K)ΔHf∘(298 K)	=	3.90 kcal/mol3.90 kcal/mol
S∘(298 K)S∘(298 K)	=	84.17 cal/(mol∗K)84.17 cal/(mol∗K)
C∘p(300 K)Cp∘(300 K)	=	20.31 cal/(mol∗K)20.31 cal/(mol∗K)
C∘p(400 K)Cp∘(400 K)	=	23.22 cal/(mol∗K)23.22 cal/(mol∗K)
C∘p(500 K)Cp∘(500 K)	=	25.61 cal/(mol∗K)25.61 cal/(mol∗K)
C∘p(600 K)Cp∘(600 K)	=	27.57 cal/(mol∗K)27.57 cal/(mol∗K)
C∘p(800 K)Cp∘(800 K)	=	30.39 cal/(mol∗K)30.39 cal/(mol∗K)
C∘p(1000 K)Cp∘(1000 K)	=	32.14 cal/(mol∗K)32.14 cal/(mol∗K)
C∘p(1500 K)Cp∘(1500 K)	=	33.98 cal/(mol∗K)33.98 cal/(mol∗K)

一个采用Group additivity方法。

Symmetry number: 8.0

ΔH∘f(298 K)ΔHf∘(298 K)	=	−37.53 kcal/mol−37.53 kcal/mol
S∘(298 K)S∘(298 K)	=	73.74 cal/(mol∗K)73.74 cal/(mol∗K)
C∘p(300 K)Cp∘(300 K)	=	18.47 cal/(mol∗K)18.47 cal/(mol∗K)
C∘p(400 K)Cp∘(400 K)	=	19.43 cal/(mol∗K)19.43 cal/(mol∗K)
C∘p(500 K)Cp∘(500 K)	=	21.13 cal/(mol∗K)21.13 cal/(mol∗K)
C∘p(600 K)Cp∘(600 K)	=	23.09 cal/(mol∗K)23.09 cal/(mol∗K)
C∘p(800 K)Cp∘(800 K)	=	26.81 cal/(mol∗K)26.81 cal/(mol∗K)
C∘p(1000 K)Cp∘(1000 K)	=	29.68 cal/(mol∗K)29.68 cal/(mol∗K)
C∘p(1500 K)Cp∘(1500 K)	=	34.20 cal/(mol∗K)34.20 cal/(mol∗K)

[/table]

NIST Chemistry Webbook中的值是：
https://webbook.nist.gov/cgi/cbook.cgi?ID=C10102031&Units=SI&Mask=1#Thermo-Gas

[table]

Quantity

Value

Units

Method

Reference

Comment

ΔfH°gas

11.30

kJ/mol

Data last reviewed in December, 1964

Quantity

Value

Units

Method

Reference

Comment

S°gas,1 bar

346.55

J/mol*K

Data last reviewed in December, 1964

！注意单位换算，1cal = 4.183 J

DFT_CCSDTF12_BAC似乎更准确对吧。我可以相信它的结果是吧？

作者
Author: sobereva 时间: 2020-1-11 19:48
排版看着太费劲
Group additivity这种经验方法的精度和高精度电子相关方法没得比

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