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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	-7.623231
Energy at 298.15K	-7.621845
Nuclear repulsion energy	3.599060

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	1.176
Si2	0.000	0.000	-1.176

	Si1	Si2
Si1		2.3525
Si2	2.3525

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

All results from a given calculation for Si₂ (Silicon diatomic)

using model chemistry: B3LYP/LANL2DZ

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	-7.597720
Energy at 298.15K	-7.596325
Nuclear repulsion energy	3.568095

<r²>	27.482
(<r²>)^1/2	5.242

<r²>	27.728
(<r²>)^1/2	5.266

All results from a given calculation for Si2 (Silicon diatomic)

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

All results from a given calculation for Si₂ (Silicon diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)