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	hartrees
Energy at 0K	-777.504685
Energy at 298.15K	-777.504988
HF Energy	-777.504685
Nuclear repulsion energy	44.459519

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.665
F2	0.000	0.000	-1.478

	Ca1	F2
Ca1		2.1424
F2	2.1424

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.860
2	F	-0.860

	x	y	z	Total
	0.000	0.000	5.198	5.198
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/TZVP

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>	44.732
(<r²>)^1/2	6.688