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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Σ_g

	hartrees
Energy at 0K	-484.511868
Energy at 298.15K	-484.511502
HF Energy	-484.511868
Nuclear repulsion energy	35.886081

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.246
Al2	0.000	0.000	-1.246

	Al1	Al2
Al1		2.4921
Al2	2.4921

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.000
2	Al	0.000

All results from a given calculation for Al₂ (Aluminum diatomic)

using model chemistry: PBEPBE/6-311G*

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

	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	-484.490674
Energy at 298.15K	-484.490132
Nuclear repulsion energy	28.780158

<r²>	57.106
(<r²>)^1/2	7.557

<r²>	81.536
(<r²>)^1/2	9.030

All results from a given calculation for Al2 (Aluminum diatomic)

using model chemistry: PBEPBE/6-311G*

States and conformations

State 1 (3Σg)

State 2 (1Σg)

All results from a given calculation for Al₂ (Aluminum diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)