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	hartrees
Energy at 0K	-400.158664
Energy at 298.15K	-400.158331
HF Energy	-400.158664
Nuclear repulsion energy	19.867157

Atom	x (Å)	y (Å)	z (Å)
Mg1	0.000	0.000	1.918
Mg2	0.000	0.000	-1.918

	Mg1	Mg2
Mg1		3.8356
Mg2	3.8356

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

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

All results from a given calculation for Mg₂ (Magnesium diatomic)

using model chemistry: B3LYP/6-31G(2df,p)

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>	104.265
(<r²>)^1/2	10.211

All results from a given calculation for Mg2 (Magnesium diatomic)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for Mg₂ (Magnesium diatomic)