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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	-2166.802605
Energy at 298.15K	-2166.802671
HF Energy	-2166.802605
Nuclear repulsion energy	86.596603

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.790
Ga2	0.000	0.000	0.751

	Al1	Ga2
Al1		2.5412
Ga2	2.5412

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	-0.002
2	Ga	0.002

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

using model chemistry: PBEPBE/Def2TZVPP

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	-2166.776553
Energy at 298.15K	-2166.776699
HF Energy	-2166.776553
Nuclear repulsion energy	85.019095

<r²>	74.113
(<r²>)^1/2	8.609

<r²>	76.457
(<r²>)^1/2	8.744

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)