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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	-591.860824
Energy at 298.15K
HF Energy	-591.860824
Nuclear repulsion energy	99.634332

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.323
As2	0.000	0.000	1.243

	Ga1	As2
Ga1		2.5653
As2	2.5653

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.235
2	As	-0.235

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

using model chemistry: HSEh1PBE/cc-pVTZ-PP

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	-591.816943
Energy at 298.15K
HF Energy	-591.816943
Nuclear repulsion energy	99.914694

<r²>	94.015
(<r²>)^1/2	9.696

<r²>	93.767
(<r²>)^1/2	9.683

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

using model chemistry: HSEh1PBE/cc-pVTZ-PP

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)