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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	-1979.479605
Energy at 298.15K	-1979.479874
HF Energy	-1979.479605
Nuclear repulsion energy	61.754347

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.343
N2	0.000	0.000	-1.517

	Ga1	N2
Ga1		1.8595
N2	1.8595

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.350
2	N	-0.350

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

using model chemistry: B3PW91/TZVP

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	-1979.430134
Energy at 298.15K	-1979.430496
HF Energy	-1979.430134
Nuclear repulsion energy	67.034324

<r²>	33.705
(<r²>)^1/2	5.806

	Ga1	N2
Ga1		1.7130
N2	1.7130

<r²>	30.336
(<r²>)^1/2	5.508

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

using model chemistry: B3PW91/TZVP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)