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. 2024 Jan 2;25(1):602. doi: 10.3390/ijms25010602

Table 6.

Results of the linear regression of the predicted interaction energy data for eight largest dimers from the Set50-50. The model is y=a×x+b, where x is shorthand notation for the canonical CCSD(T)/CBS data, and symbols a, b, σ and rmax stand for a slope, intercept, standard deviation of residuals and an absolute value of the maximum residual of this model, respectively.

Method to Obtain y Statistical Parameter
a b/kJ/mol σ/kJ/mol rmax/kJ/mol Adjusted R2
DLPNO-CCSD(T)/CBS 1.0113 0.632 0.280 0.419 0.9994
B3LYP-D3/def2-QZVPPD 1.0340 0.487 1.485 2.732 0.9844
B2PLYP-D3(BJ)/def2-QZVPPD 1.2130 5.339 1.291 2.132 0.9914
ωB97X-3c/vDZP 0.9516 1.291 1.983 3.354 0.9677