The calculated BDEs, Pas, and IEs (kcal mol⁻¹) of the studied compounds in the gas phase.

Comp.	Positions	BDE	PA	IE
1	O12–H	85.3	307.2	156.0
2	O12–H	85.4	305.1	156.3
3	O12–H	87.6	293.6	143.0
4	C16–H	74.6		146.7
	O11–H	84.0	306.0	146.7
5	O12–H	85.6	304.5	155.6
6	O12–H	74.7	311.0	140.9
	O13–H	75.2	310.7
7	O12–H	83.0	273.4	111.2
8	C3–H	74.8		161.2
	C9–H		351.6
9	C13–H	88.7		162.0
	C16–H		356.2