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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	-4149.939989
Energy at 298.15K	-4149.939735
HF Energy	-4149.939989
Nuclear repulsion energy	226.355961

Atom	x (Å)	y (Å)	z (Å)
Ge1	0.000	0.000	1.197
Ge2	0.000	0.000	-1.197

	Ge1	Ge2
Ge1		2.3939
Ge2	2.3939

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: B3LYP/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4149.914427
Energy at 298.15K	-4149.914162
HF Energy	-4149.914427
Nuclear repulsion energy	223.597823

<r²>	114.611
(<r²>)^1/2	10.706

<r²>	117.096
(<r²>)^1/2	10.821

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

using model chemistry: B3LYP/6-31+G**

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)