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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	-1979.422318
Energy at 298.15K	-1979.422598
HF Energy	-1979.422318
Nuclear repulsion energy	61.540564

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.344
N2	0.000	0.000	-1.522

	Ga1	N2
Ga1		1.8659
N2	1.8659

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.450
2	N	-0.450

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

using model chemistry: M06-2X/6-311G**

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	-1979.364904
Energy at 298.15K	-1979.365267
HF Energy	-1979.364904
Nuclear repulsion energy	66.479000

<r²>	34.084
(<r²>)^1/2	5.838

	Ga1	N2
Ga1		1.7273
N2	1.7273

<r²>	30.859
(<r²>)^1/2	5.555

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

using model chemistry: M06-2X/6-311G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)