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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	-4160.032414
Energy at 298.15K
HF Energy	-4159.818826
Nuclear repulsion energy	211.506093

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.320
As2	0.000	0.000	1.240

	Ga1	As2
Ga1		2.5595
As2	2.5595

	hartrees
Energy at 0K	-4159.991745
Energy at 298.15K
HF Energy	-4159.772122
Nuclear repulsion energy	212.284431

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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: B2PLYP=FULLultrafine/Def2TZVPP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)