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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	-1977.672197
Energy at 298.15K	-1977.672446
HF Energy	-1977.672197
Nuclear repulsion energy	60.139623

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.352
N2	0.000	0.000	-1.558

	Ga1	N2
Ga1		1.9094
N2	1.9094

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.548
2	N	-0.548

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

using model chemistry: HF/aug-cc-pVQZ

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	-1977.564906
Energy at 298.15K	-1977.565186
HF Energy	-1977.564906
Nuclear repulsion energy	63.690994

<r²>	35.153
(<r²>)^1/2	5.929

	Ga1	N2
Ga1		1.8029
N2	1.8029

<r²>	32.487
(<r²>)^1/2	5.700

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)