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	hartrees
Energy at 0K	-173.786237
Energy at 298.15K
HF Energy	-173.786237
Nuclear repulsion energy	14.637385

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	-2.305
I2	0.000	0.000	0.478

	Na1	I2
Na1		2.7837
I2	2.7837

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.599
2	I	-0.599

	x	y	z	Total
	0.000	0.000	-9.724	9.724
CHELPG
AIM
ESP

All results from a given calculation for NaI (Sodium Iodide)

using model chemistry: B3LYP/SDD

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>	73.508
(<r²>)^1/2	8.574