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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	-4155.670456
Energy at 298.15K	-4155.668711
HF Energy	-4155.670456
Nuclear repulsion energy	213.481197

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.308
As2	0.000	0.000	1.228

	Ga1	As2
Ga1		2.5358
As2	2.5358

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.118
2	As	-0.118

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

using model chemistry: LSDA/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4155.632137
Energy at 298.15K	-4155.630399
HF Energy	-4155.632137
Nuclear repulsion energy	213.792108

<r²>	124.588
(<r²>)^1/2	11.162

<r²>	124.365
(<r²>)^1/2	11.152

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)