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	hartrees
Energy at 0K	-458.191452
Energy at 298.15K
HF Energy	-458.191452
Nuclear repulsion energy	53.230932

Atom	x (Å)	y (Å)	z (Å)
Na1	0.000	0.000	-2.264
I2	0.000	0.000	0.470

	Na1	I2
Na1		2.7338
I2	2.7338

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Na	0.401
2	I	-0.401

	x	y	z	Total
	0.000	0.000	-9.030	9.030
CHELPG
AIM
ESP

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

using model chemistry: B3PW91/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>	79.044
(<r²>)^1/2	8.891