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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	-266.747687
Energy at 298.15K	-266.747918
HF Energy	-266.747687
Nuclear repulsion energy	28.768521

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.356
N2	0.000	0.000	-1.576

	Ga1	N2
Ga1		1.9314
N2	1.9314

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.438
2	N	-0.438

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

using model chemistry: HF/CEP-31G

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-266.642522
Energy at 298.15K	-266.642798
HF Energy	-266.642522
Nuclear repulsion energy	30.516561

<r²>	29.127
(<r²>)^1/2	5.397

	Ga1	N2
Ga1		1.8208
N2	1.8208

<r²>	27.072
(<r²>)^1/2	5.203

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

using model chemistry: HF/CEP-31G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)