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	hartrees
Energy at 0K	-777.242114
Energy at 298.15K
HF Energy	-777.189168
Nuclear repulsion energy	47.032512

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.851
F2	0.000	0.000	-1.891

	Ca1	F2
Ca1		2.7412
F2	2.7412

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ca	0.687
2	F	-0.687

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

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

using model chemistry: B2PLYP/cc-pVTZ

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>	69.446
(<r²>)^1/2	8.333