Nanoquantitative Structure-Property Relationship Modeling on C₄₂ Fullerene Isomers

Table 5

Prediction power of nano-QSPR given by (3) and (4) on C₄₀ isomers.

Equation				RMSEP	MAEP		%PredErr
(3)	0.6183	0.9501	NR	1.60	51.28	324 (8.37 × 10^−69)	63.19
(4)	0.8462	0.5144	NR	1.60	5.27	52 (4.96 × 10^−38)	6.49

: determination coefficient on the external set; : predictive square correlation coefficient on external set; : external prediction ability; RMSEP: root mean square error of prediction; MAEP: mean absolute error of prediction; %PredErr: percentage predictive error; NR: not reliable value.