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	hartrees
Energy at 0K	-777.128979
Energy at 298.15K
HF Energy	-777.062737
Nuclear repulsion energy	46.766244

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.632
F2	0.000	0.000	-1.405

	Ca1	F2
Ca1		2.0368
F2	2.0368

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.655
2	F	-0.655

	x	y	z
x	16.414	0.000	0.000
y	0.000	16.414	0.000
z	0.000	0.000	9.623

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

using model chemistry: B2PLYP/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>	42.117
(<r²>)^1/2	6.490