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. 2022 Apr 13;22(5):3343–3358. doi: 10.1021/acs.cgd.2c00153

Table 5. Correlation Coefficients between the Experimental Tm Values and Computed Propertiesa.

Cxy (Carnelley’s rule) 0.76
Eelec 0.37
–(Eelec-EHB) 0.44
E_tot 0.46
–(E_tot-EHB) 0.64
T_fit(Eelec, CXY) 0.807
T_fit(Eelec-EHB, CXY) 0.870
T_fit(E_tot, CXY) 0.887
T_fit(E_tot-Ehb, CXY) 0.873
T_fit(E_totEhbCXY) 0.888
a

Correlations of Tm with T_fit melting points fitted by multiple regression are shown.