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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Π
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-1979.098880
Energy at 298.15K	-1979.099146
HF Energy	-1979.098880
Nuclear repulsion energy	61.377875

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.345
N2	0.000	0.000	-1.526

	Ga1	N2
Ga1		1.8709
N2	1.8709

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.516
2	N	-0.516

All results from a given calculation for GaN (Gallium mononitride)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	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	-1979.060889
Energy at 298.15K	-1979.061250
HF Energy	-1979.060889
Nuclear repulsion energy	66.632282

<r²>	34.125
(<r²>)^1/2	5.842

	Ga1	N2
Ga1		1.7234
N2	1.7234

<r²>	30.728
(<r²>)^1/2	5.543

All results from a given calculation for GaN (Gallium mononitride)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)