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	hartrees
Energy at 0K	-777.395758
Energy at 298.15K	-777.396100
HF Energy	-777.395758
Nuclear repulsion energy	46.400270

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.708
F2	0.000	0.000	-1.573

	Ca1	F2
Ca1		2.2802
F2	2.2802

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.527
2	F	-0.527

	x	y	z	Total
	0.000	0.000	3.138	3.138
CHELPG
AIM
ESP

All results from a given calculation for CaF (Calcium monofluoride)

using model chemistry: BLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	42.482
(<r²>)^1/2	6.518