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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	-1977.771432
Energy at 298.15K	-1977.771710
HF Energy	-1977.585070
Nuclear repulsion energy	60.591559

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.349
N2	0.000	0.000	-1.546

	Ga1	N2
Ga1		1.8952
N2	1.8952

	hartrees
Energy at 0K	-1977.727128
Energy at 298.15K	-1977.727499
HF Energy	-1977.469163
Nuclear repulsion energy	68.446904

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

using model chemistry: MP2=FULL/aug-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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	Ga1	N2
Ga1		1.6777
N2	1.6777

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)