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	hartrees
Energy at 0K	-3171.902476
Energy at 298.15K	-3171.905971
Nuclear repulsion energy	122.681123

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	-1.859
Br2	0.000	0.000	1.009

	K1	Br2
K1		2.8684
Br2	2.8684

All results from a given calculation for KBr (Potassium Bromide)

using model chemistry: CISD/6-311G*

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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