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	hartrees
Energy at 0K	-2581.823590
Energy at 298.15K
HF Energy	-2581.823590
Nuclear repulsion energy	25.395214

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.015
Br2	0.000	0.000	0.173

	Li1	Br2
Li1		2.1880
Br2	2.1880

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.276
2	Br	-0.276

	x	y	z	Total
	0.000	0.000	-6.991	6.991
CHELPG
AIM
ESP

All results from a given calculation for LiBr (Lithium Bromide)

using model chemistry: BLYP/aug-cc-pVTZ

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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<r²>	23.937
(<r²>)^1/2	4.892