Chem. J. Chinese Universities ›› 2022, Vol. 43 ›› Issue (6): 20220151.doi: 10.7503/cjcu20220151
• Physical Chemistry • Previous Articles
REN Nana1, XUE Jie1, WANG Zhifan2, YAO Xiaoxia3, WANG Fan1()
Received:
2022-03-09
Online:
2022-06-10
Published:
2022-04-26
Contact:
WANG Fan
E-mail:wangf@scu.edu.cn
Supported by:
CLC Number:
TrendMD:
REN Nana, XUE Jie, WANG Zhifan, YAO Xiaoxia, WANG Fan. Effects of Thermodynamic Data on Combustion Characters of 1,3-Butadiene[J]. Chem. J. Chinese Universities, 2022, 43(6): 20220151.
Species | MD/cm?1 | MAD/cm?1 | MAPD(%) | MAX/cm?1 | MPD(%) |
---|---|---|---|---|---|
diff RRHO?fund | 60.16 | 63.35 | 3.82 | 304.7 | 7.30 |
diff G4?fund | 35.14 | 40.08 | 2.57 | 239.5 | 5.80 |
diff S?fund | 0.19 | 20.94 | 1.92 | 148.4 | 3.60 |
diff VPT2?fund | -0.84 | 24.20 | 2.21 | 108.1 | 10.10 |
Table 1 Comparison of 26 molecular calculations and fundamental frequencies*
Species | MD/cm?1 | MAD/cm?1 | MAPD(%) | MAX/cm?1 | MPD(%) |
---|---|---|---|---|---|
diff RRHO?fund | 60.16 | 63.35 | 3.82 | 304.7 | 7.30 |
diff G4?fund | 35.14 | 40.08 | 2.57 | 239.5 | 5.80 |
diff S?fund | 0.19 | 20.94 | 1.92 | 148.4 | 3.60 |
diff VPT2?fund | -0.84 | 24.20 | 2.21 | 108.1 | 10.10 |
Method | MRMSE | ||
---|---|---|---|
ΔfHo/(kJ·mol?1) | Cp/(J·K?1·mol?1) | S/(J·K?1·mol?1) | |
G4?G4(S) | 1.5 | 3.3 | 0.8 |
G4?G4(VPT2) | 1.4 | 3.3 | 0.8 |
G4(S)?G4(VPT2) | 0.7 | 2.9 | 0.7 |
G4(HD)?G4(HD,S) | 1.7 | 1.0 | 2.8 |
G4(HD)?G4(HD,VPT2) | 1.3 | 0.8 | 2.3 |
G4(HD,S)?G4(HD,VPT2) | 1.0 | 0.9 | 2.9 |
G4?G4(HD) | 4 | 3.1 | 6.4 |
G4(S)?G4(HD,S) | 4.3 | 3.2 | 6.4 |
G4(VPT2)?G4(HD,VPT2) | 4.2 | 3.2 | 6.2 |
Table 2 Mean root mean square error(MRMSE) of enthalpy of formation, heat capacity and entropy for the six method species*
Method | MRMSE | ||
---|---|---|---|
ΔfHo/(kJ·mol?1) | Cp/(J·K?1·mol?1) | S/(J·K?1·mol?1) | |
G4?G4(S) | 1.5 | 3.3 | 0.8 |
G4?G4(VPT2) | 1.4 | 3.3 | 0.8 |
G4(S)?G4(VPT2) | 0.7 | 2.9 | 0.7 |
G4(HD)?G4(HD,S) | 1.7 | 1.0 | 2.8 |
G4(HD)?G4(HD,VPT2) | 1.3 | 0.8 | 2.3 |
G4(HD,S)?G4(HD,VPT2) | 1.0 | 0.9 | 2.9 |
G4?G4(HD) | 4 | 3.1 | 6.4 |
G4(S)?G4(HD,S) | 4.3 | 3.2 | 6.4 |
G4(VPT2)?G4(HD,VPT2) | 4.2 | 3.2 | 6.2 |
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