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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	-1977.753136
Energy at 298.15K	-1977.753403
HF Energy	-1977.753136
Nuclear repulsion energy	61.428027

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.344
N2	0.000	0.000	-1.525

	Ga1	N2
Ga1		1.8694
N2	1.8694

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.378
2	N	-0.378

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

using model chemistry: B1B95/6-31G*

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	-1977.705281
Energy at 298.15K	-1977.705633
HF Energy	-1977.705281
Nuclear repulsion energy	66.825883

<r²>	33.847
(<r²>)^1/2	5.818

	Ga1	N2
Ga1		1.7184
N2	1.7184

<r²>	30.395
(<r²>)^1/2	5.513

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

using model chemistry: B1B95/6-31G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)