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	hartrees
Energy at 0K	-591.335505
Energy at 298.15K
HF Energy	-591.335505
Nuclear repulsion energy	120.749480

Atom	x (Å)	y (Å)	z (Å)
I1	0.000	0.000	1.370
I2	0.000	0.000	-1.370

	I1	I2
I1		2.7390
I2	2.7390

Number	Element	Mulliken	CHELPG	AIM	ESP
1	I	0.000
2	I	0.000

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

All results from a given calculation for I₂ (Iodine diatomic)

using model chemistry: BLYP/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>	126.727
(<r²>)^1/2	11.257

All results from a given calculation for I2 (Iodine diatomic)

using model chemistry: BLYP/cc-pVTZ-PP

States and conformations

All results from a given calculation for I₂ (Iodine diatomic)