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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	-1955.875317
Energy at 298.15K	-1955.875766
HF Energy	-1955.875317
Nuclear repulsion energy	80.841662

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.262
N2	0.000	0.000	-1.159

	Ga1	N2
Ga1		1.4204
N2	1.4204

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.396
2	N	-0.396

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

using model chemistry: PBEPBE/STO-3G

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	-1955.917007
Energy at 298.15K	-1955.917465
HF Energy	-1955.917007
Nuclear repulsion energy	84.150760

<r²>	24.987
(<r²>)^1/2	4.999

	Ga1	N2
Ga1		1.3646
N2	1.3646

<r²>	23.813
(<r²>)^1/2	4.880

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

using model chemistry: PBEPBE/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)