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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	-1979.433651
Energy at 298.15K	-1979.433920
HF Energy	-1979.433651
Nuclear repulsion energy	61.619922

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.343
N2	0.000	0.000	-1.520

	Ga1	N2
Ga1		1.8635
N2	1.8635

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.302
2	N	-0.302

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

using model chemistry: B3PW91/cc-pVDZ

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	-1979.384093
Energy at 298.15K	-1979.384455
HF Energy	-1979.384093
Nuclear repulsion energy	66.886026

<r²>	33.576
(<r²>)^1/2	5.795

	Ga1	N2
Ga1		1.7168
N2	1.7168

<r²>	30.260
(<r²>)^1/2	5.501

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)