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	hartrees
Energy at 0K	-6897.535879
Energy at 298.15K
HF Energy	-6897.535879
Nuclear repulsion energy	34.600067

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.301
I2	0.000	0.000	0.130

	Li1	I2
Li1		2.4318
I2	2.4318

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.388
2	I	-0.388

	x	y	z	Total
	0.000	0.000	-6.650	6.650
CHELPG
AIM
ESP

All results from a given calculation for LiI (Lithium Iodide)

using model chemistry: PBEPBE/3-21G*

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>	33.452
(<r²>)^1/2	5.784