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	hartrees
Energy at 0K	-777.426514
Energy at 298.15K	-777.426895
Nuclear repulsion energy	48.862872

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.605
F2	0.000	0.000	-1.344

	Ca1	F2
Ca1		1.9494
F2	1.9494

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.587
2	F	-0.587

	x	y	z	Total
	0.000	0.000	2.380	2.380
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/6-311G*

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>	39.663
(<r²>)^1/2	6.298