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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-4149.908917
Energy at 298.15K	-4149.908661
HF Energy	-4149.908917
Nuclear repulsion energy	227.212380

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	1.192
Ge2	0.000	0.000	-1.192

	Ge1	Ge2
Ge1		2.3849
Ge2	2.3849

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

All results from a given calculation for Ge₂ (Germanium diatomic)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4149.882742
Energy at 298.15K	-4149.882477
HF Energy	-4149.882742
Nuclear repulsion energy	224.585381

<r²>	113.516
(<r²>)^1/2	10.654

<r²>	115.750
(<r²>)^1/2	10.759

All results from a given calculation for Ge2 (Germanium diatomic)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

All results from a given calculation for Ge₂ (Germanium diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)