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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	-484.743935
Energy at 298.15K	-484.743470
HF Energy	-484.743935
Nuclear repulsion energy	32.037241

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	1.396
Al2	0.000	0.000	-1.396

	Al1	Al2
Al1		2.7915
Al2	2.7915

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: mPW1PW91/6-31G

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	-484.725665
Energy at 298.15K	-484.725122
Nuclear repulsion energy	28.713713

<r²>	68.677
(<r²>)^1/2	8.287

<r²>	82.301
(<r²>)^1/2	9.072

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

using model chemistry: mPW1PW91/6-31G

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)