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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	-2165.496360
Energy at 298.15K
HF Energy	-2165.496360
Nuclear repulsion energy	87.853019

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.710
Ga2	0.000	0.000	0.717

	Al1	Ga2
Al1		2.4274
Ga2	2.4274

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	-0.001
2	Ga	0.001

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

using model chemistry: wB97X-D/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2165.476780
Energy at 298.15K
HF Energy	-2165.476780
Nuclear repulsion energy	85.891549

<r²>	72.446
(<r²>)^1/2	8.512

<r²>	75.262
(<r²>)^1/2	8.675

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)