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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	-4157.576859
Energy at 298.15K	-4157.575100
HF Energy	-4157.388147
Nuclear repulsion energy	209.739263

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.331
As2	0.000	0.000	1.250

	Ga1	As2
Ga1		2.5810
As2	2.5810

	hartrees
Energy at 0K	-4157.535206
Energy at 298.15K	-4157.533464
HF Energy	-4157.325157
Nuclear repulsion energy	211.709916

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

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for GaAs (Gallium arsenide)

using model chemistry: QCISD(T)=FULL/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)