. Author manuscript; available in PMC: 2020 May 4.

Published in final edited form as: J Chem Theory Comput. 2019 Feb 4;15(2):1146–1158. doi: 10.1021/acs.jctc.8b00603

Table 5.

Performance of molecular polarizability calculations using four ab Initio methods for 366 compounds

Ab Initio Methods		AUE	RMSE	APE	RMS APE	R²
Polarizability	Optimization	AUE	RMSE	APE	RMS APE	R²
B3LYP/atz	B3LYP/adz	1.74	2.58	2.12	3.01	0.9913
B3LYP/atz	B3LYP/atz	1.41	2.19	1.76	2.68	0.9917
MP2/adz	MP2/6–311++G(d,p)	2.04	2.98	2.82	4.05	0.9877
MP2/atz	MP2/6–311++G(d,p)	1.79	2.45	2.39	3.22	0.9911