Table 2.

Numerical value of the molecules’ physicochemical parameters

		B3LYP
		R	O	R-O
E	6–31 g	−20841.8448	−40056.5352	−60898.8669
	6–31 + + g	−20842.8521	−40058.1673	−60901.3875
	6–31 + + g (d, p)	−20849.1162	−40070.3196	−60919.6442
H	6–31 g	−20841.8191	−40056.5095	−60898.8412
	6–31 + + g	−20842.8264	−40058.1416	−60901.3618
	6–31 + + g (d, p)	−20849.0905	−40070.2939	−60919.6185
G	6–31 g	−20843.4383	−40058.9584	−60902.3491
	6–31 + + g	−20844.4542	−40060.6080	−60904.9049
	6–31 + + g (d, p)	−20850.7228	−40072.8083	−60923.3086
		HF
		R	O	R-O
E	6–31 g	−20841.8448	−40056.5352	−60898.8669
	6–31 + + g	−20713.0699	−39810.1080	−60523.5077
	6–31 + + g (d, p)	−20721.8494	−39827.8287	−60549.8331
H	6–31 g	−20712.4083	−39808.9912	−60521.7511
	6–31 + + g	−20713.0442	−39810.0823	−60523.4820
	6–31 + + g (d, p)	−20721.8237	−39827.8030	−60549.8074
G	6–31 g	−20713.9609	−39811.3459	−60525.1499
	6–31 + + g	−20714.6065	−39812.4503	−60526.9219
	6–31 + + g (d, p)	−20723.3931	−39830.1997	−60553.3576
		M062X
		R	O	R-O
E	6–31 g	−20841.8448	−40056.5352	−60898.8669
	6–31 + + g	−20834.2375	−40042.2324	−60877.4472
	6–31 + + g (d, p)	−20840.1622	−40053.8488	−60894.7898
H	6–31 g	−20833.4115	−40040.8758	−60875.1150
	6–31 + + g	−20834.2118	−40042.2067	−60877.4215
	6–31 + + g (d, p)	−20840.1365	−40053.8231	−60894.7642
G	6–31 g	−20835.0021	−40043.3102	−60878.4310
	6–31 + + g	−20835.8113	−40044.6472	−60880.6970
	6–31 + + g (d, p)	−20841.7476	−40056.2826	−60898.1050