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	hartrees
Energy at 0K	-7051.633261
Energy at 298.15K
HF Energy	-7051.633261
Nuclear repulsion energy	113.994039

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	-2.241
I2	0.000	0.000	0.465

	Na1	I2
Na1		2.7064
I2	2.7064

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.493
2	I	-0.493

	x	y	z	Total
	0.000	0.000	-8.611	8.611
CHELPG
AIM
ESP

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

using model chemistry: TPSSh/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>	85.083
(<r²>)^1/2	9.224