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	hartrees
Energy at 0K	-777.346908
Energy at 298.15K	-777.347234
Nuclear repulsion energy	45.794328

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.646
F2	0.000	0.000	-1.434

	Ca1	F2
Ca1		2.0800
F2	2.0800

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.725
2	F	-0.725

	x	y	z	Total
	0.000	0.000	4.212	4.212
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/6-31+G**

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>	43.374
(<r²>)^1/2	6.586