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	hartrees
Energy at 0K	-772.443763
Energy at 298.15K	-772.444049
Nuclear repulsion energy	42.933481

Atom	x (Å)	y (Å)	z (Å)
Ca1	0.000	0.000	0.689
F2	0.000	0.000	-1.530

	Ca1	F2
Ca1		2.2186
F2	2.2186

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

using model chemistry: QCISD/3-21G

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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