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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	-2163.082296
Energy at 298.15K
HF Energy	-2163.021423
Nuclear repulsion energy	78.212553

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.921
Ga2	0.000	0.000	0.806

	Al1	Ga2
Al1		2.7267
Ga2	2.7267

	hartrees
Energy at 0K	-2163.061922
Energy at 298.15K
HF Energy	-2162.997026
Nuclear repulsion energy	67.911565

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

using model chemistry: MP2=FULL/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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HF vs MP2 Bad vib. Calc. vs exp. 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All results from a given calculation for AlGa (Aluminum Gallium)

using model chemistry: MP2=FULL/6-31G

States and conformations

State 1 (3Σ)

State 2 (1Σ)

State 1 (³Σ)

State 2 (¹Σ)