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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	-1979.129398
Energy at 298.15K	-1979.129671
HF Energy	-1979.129398
Nuclear repulsion energy	61.992605

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.341
N2	0.000	0.000	-1.511

	Ga1	N2
Ga1		1.8523
N2	1.8523

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.406
2	N	-0.406

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

using model chemistry: HSEh1PBE/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	-1979.077884
Energy at 298.15K	-1979.078247
HF Energy	-1979.077884
Nuclear repulsion energy	67.250795

<r²>	33.495
(<r²>)^1/2	5.787

	Ga1	N2
Ga1		1.7075
N2	1.7075

<r²>	30.229
(<r²>)^1/2	5.498

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)