Table 1.

Summary of computed enthalpies, ΔH, for the model alkoxide, potassium alkoxide, and alcohol systems.

	Gas Phase				THF
	a			c	a		b
	B3LYP/6-31G(d)	B3LYP/6-311++G(d,p)	M06-2X	B3LYP/6-31G(d)	B3LYP/6-31G(d)	B3LYP/6-311++G(d,p)	B3LYP/6-31G(d)
1 + 2	0.0	0.0	0.0	-	0.0	-	0.0
3	−43.6	−35.9	−46.2	-	−33.8	-	−39.9
4	−41.8	−34.2	−41.3	-	−31.2	-	−36.9
5	−48.0	−41.6	−52.6	0.0	−41.5	0.0	−48.3
6	−45.5	−36.8	−46.6	28.3	−36.9	14.4	−33.7
6′	−44.4	−36.1	−43.8	47.5	−35.9	16.2	−33.0
7	−58.4	−49.6	−51.5	16.8	−48.5	3.1	−40.6
7′	−85.7	−75.3	−85.7	−13.9	−75.5	−22.5	−72.5
8	−44.0	−37.8	−47.7	−	-	-	−26.5