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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	-1979.091958
Energy at 298.15K	-1979.092232
HF Energy	-1979.091958
Nuclear repulsion energy	61.635026

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.343
N2	0.000	0.000	-1.520

	Ga1	N2
Ga1		1.8631
N2	1.8631

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.255
2	N	-0.255

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

using model chemistry: PBEPBEultrafine/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	-1979.055877
Energy at 298.15K	-1979.056242
HF Energy	-1979.055877
Nuclear repulsion energy	66.862373

<r²>	33.611
(<r²>)^1/2	5.798

	Ga1	N2
Ga1		1.7174
N2	1.7174

<r²>	30.372
(<r²>)^1/2	5.511

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)