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	hartrees
Energy at 0K	-6860.131698
Energy at 298.15K
HF Energy	-6860.131698
Nuclear repulsion energy	36.785546

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.165
I2	0.000	0.000	0.123

	Li1	I2
Li1		2.2873
I2	2.2873

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Li	-0.019
2	I	0.019

	x	y	z	Total
	0.000	0.000	-3.947	3.947
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/STO-3G

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>	31.485
(<r²>)^1/2	5.611