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	hartrees
Energy at 0K	-303.266086
Energy at 298.15K
HF Energy	-303.266086
Nuclear repulsion energy	16.541791

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.271
I2	0.000	0.000	0.129

	Li1	I2
Li1		2.3993
I2	2.3993

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	0.280
2	I	-0.280

	x	y	z	Total
	0.000	0.000	-6.913	6.913
CHELPG
AIM
ESP

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

using model chemistry: PBEPBEultrafine/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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<r²>	31.542
(<r²>)^1/2	5.616