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	hartrees
Energy at 0K	-777.429877
Energy at 298.15K	-777.430250
HF Energy	-777.429877
Nuclear repulsion energy	47.792765

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.708
F2	0.000	0.000	-1.573

	Ca1	F2
Ca1		2.2802
F2	2.2802

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

using model chemistry: TPSSh/6-31G(2df,p)

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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