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	hartrees
Energy at 0K	-2581.764866
Energy at 298.15K
HF Energy	-2581.764866
Nuclear repulsion energy	25.256604

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.026
Br2	0.000	0.000	0.174

	Li1	Br2
Li1		2.2000
Br2	2.2000

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	-0.033
2	Br	0.033

	x	y	z	Total
	0.000	0.000	-7.225	7.225
CHELPG
AIM
ESP

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

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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>	23.919
(<r²>)^1/2	4.891