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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	-4160.863158
Energy at 298.15K
HF Energy	-4160.863158
Nuclear repulsion energy	209.184032

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.334
As2	0.000	0.000	1.254

	Ga1	As2
Ga1		2.5879
As2	2.5879

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.175
2	As	-0.175

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-4160.824069
Energy at 298.15K
HF Energy	-4160.824069
Nuclear repulsion energy	209.716194

<r²>	129.334
(<r²>)^1/2	11.373

<r²>	128.934
(<r²>)^1/2	11.355

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)