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	hartrees
Energy at 0K	-2612.022453
Energy at 298.15K	-2612.024084
HF Energy	-2612.022453
Nuclear repulsion energy	60.663918

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.564
Br2	0.000	0.000	0.268

	C1	Br2
C1		1.8319
Br2	1.8319

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.106
2	Br	0.106

All results from a given calculation for CBr (Carbon monobromide)

using model chemistry: TPSSh/Def2TZVPP

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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