. Author manuscript; available in PMC: 2021 Nov 18.

Published in final edited form as: Phys Chem Chem Phys. 2020 Nov 18;22(44):25652–25660. doi: 10.1039/d0cp04580b

Table 5.

Substitution coordinates (in Å) of the ²⁰Ne atom in the Pyr-Ne and Pyr-Ne₂ complexes.

	Experiment			Theory^a
	\|a\|	\|b\|	\|c\|	a	b	c
Pyr-²⁰Ne(parent)/Pyr-²²Ne
²⁰Ne	2.62182(57)^b	[0]^c	0.148(10)	−2.6216	0.0078	−0.2170
Pyr-²⁰Ne²⁰Ne (parent)/Pyr-²⁰Ne²²Ne
²⁰Ne	3.38952(46)	0.2588(61)	[0]^c	3.4725	−0.3077	0.0009

B97D/def2-TZVPP and B97D-D3BJ/def2-TZVPP coordinates of the Ne atom in the Pyr-Ne and Pyr-Ne₂ complexes, respectively.

Derived errors in parentheses in units of the last digit. These were calculated according to Constain’s formula: σ(x)=K/1 x | ; σ(x) is the error in the coordinate x and K=0.0012 Å.

Value is constrained to zero.