Authorea

\label{sastre}

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.	CBS-4B3*	B3LYP	M05-2X	PM6-DH3+	PM6-DH3+	PM6/SMD	PM6/COSMO
Amines
MAD	0.2	0.4	0.3	1.5	1.7
SD	0.3	0.5	0.4	2.2	2.2
Max AD	0.6	0.8	0.7	5.2	5.5
MAD**	0.2	0.4	0.3	0.6	0.7
SD**	0.3	0.5	0.4	0.7	0.9
Max AD**	0.6	0.8	0.7	1.2	1.6
Carboxylic acids
MAD	0.7	0.7	0.6	1.1	1.1
SD	0.8	0.8	0.7	0.8	1.0
Max AD	1.1	1.5	1.3	2.9	3.0
Pyridines
MAD	0.5	0.6	0.6
SD	0.6	0.7	0.8
Max AD	0.8	1.0	1.0
Alcohols
MAD	1.3	1.0	1.3
SD	1.1	0.8	1.1
Max AD	2.8	2.3	2.9
Phenols
MAD	0.6	0.9	0.9
SD	0.8	1.0	1.0
Max AD	1.7	2.2	2.1
Benzoic Acids
MAD	0.4	0.5	0.3
SD	0.4	0.5	0.3
Max AD	1.1	1.4	0.7