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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	-4153.415263
Energy at 298.15K	-4153.413508
HF Energy	-4153.216171
Nuclear repulsion energy	213.858070

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.305
As2	0.000	0.000	1.226

	Ga1	As2
Ga1		2.5314
As2	2.5314

	hartrees
Energy at 0K	-4153.374560
Energy at 298.15K	-4153.372819
HF Energy	-4153.152991
Nuclear repulsion energy	215.595884

All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: QCISD(TQ)=FULL/6-31G*

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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All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: QCISD(TQ)=FULL/6-31G*

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)