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	hartrees
Energy at 0K	-111.105430
Energy at 298.15K	-111.103561
HF Energy	-111.105430
Nuclear repulsion energy	16.408812

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	0.295
F2	0.000	0.000	-1.737

	I1	F2
I1		2.0317
F2	2.0317

Number	Element	Mulliken	CHELPG	AIM	ESP
1	I	0.410
2	F	-0.410

	x	y	z	Total
	0.000	0.000	2.632	2.632
CHELPG
AIM
ESP

All results from a given calculation for IF (Iodine monofluoride)

using model chemistry: PBEPBE/LANL2DZ

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>	43.485
(<r²>)^1/2	6.594