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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	-4160.023573
Energy at 298.15K
HF Energy	-4159.898863
Nuclear repulsion energy	212.095793

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	-1.316
As2	0.000	0.000	1.236

	Ga1	As2
Ga1		2.5524
As2	2.5524

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.182
2	As	-0.182

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

using model chemistry: B2PLYP=FULLultrafine/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	-4159.983146
Energy at 298.15K
HF Energy	-4159.852481
Nuclear repulsion energy	212.706625

<r²>	126.601
(<r²>)^1/2	11.252

<r²>	126.145
(<r²>)^1/2	11.231

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)