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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	-4112.623246
Energy at 298.15K
HF Energy	-4112.623246
Nuclear repulsion energy	264.414048

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.056
As2	0.000	0.000	0.992

	Ga1	As2
Ga1		2.0474
As2	2.0474

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	-0.117
2	As	0.117

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

using model chemistry: BLYP/STO-3G

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	-4112.585117
Energy at 298.15K
HF Energy	-4112.585117
Nuclear repulsion energy	265.260935

<r²>	88.254
(<r²>)^1/2	9.394

<r²>	87.782
(<r²>)^1/2	9.369

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

using model chemistry: BLYP/STO-3G

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)