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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	-1969.616195
Energy at 298.15K	-1969.616472
HF Energy	-1969.616195
Nuclear repulsion energy	60.723991

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.348
N2	0.000	0.000	-1.543

	Ga1	N2
Ga1		1.8910
N2	1.8910

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.257
2	N	-0.257

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

using model chemistry: PBE1PBE/3-21G*

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	-1969.562164
Energy at 298.15K	-1969.562522
HF Energy	-1969.562164
Nuclear repulsion energy	66.068434

<r²>	34.405
(<r²>)^1/2	5.866

	Ga1	N2
Ga1		1.7381
N2	1.7381

<r²>	30.904
(<r²>)^1/2	5.559

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)