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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
2	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-2165.257963
Energy at 298.15K
HF Energy	-2165.257963
Nuclear repulsion energy	88.506291

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.698
Ga2	0.000	0.000	0.712

	Al1	Ga2
Al1		2.4095
Ga2	2.4095

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.120
2	Ga	-0.120

All results from a given calculation for AlGa (Aluminum Gallium)

using model chemistry: wB97X-D/6-31G**

States and conformations

State 1 (³Σ)

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	-2165.238006
Energy at 298.15K
HF Energy	-2165.238006
Nuclear repulsion energy	86.467057

<r²>	71.774
(<r²>)^1/2	8.472

<r²>	74.599
(<r²>)^1/2	8.637

All results from a given calculation for AlGa (Aluminum Gallium)

using model chemistry: wB97X-D/6-31G**

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)