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	hartrees
Energy at 0K	-710.619541
Energy at 298.15K
HF Energy	-710.177381
Nuclear repulsion energy	133.418311

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	0.986
Br2	0.000	0.000	-1.493

	I1	Br2
I1		2.4789
Br2	2.4789

All results from a given calculation for IBr (Iodine monobromide)

using model chemistry: QCISD/cc-pVTZ-PP

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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