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

	hartrees
Energy at 0K	-15.012843
Energy at 298.15K	-15.012655
HF Energy	-15.012843
Nuclear repulsion energy	1.761951

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	1.354
Li2	0.000	0.000	-1.354

	Li1	Li2
Li1		2.7089
Li2	2.7089

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

All results from a given calculation for Li₂ (Lithium diatomic)

using model chemistry: wB97X-D/TZVP

States and conformations

State 1 (¹Σ_g)

State 2 (³Σ_u)

	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	-14.981653
Energy at 298.15K	-14.980944
HF Energy	-14.981653
Nuclear repulsion energy	0.512623

<r²>	18.317
(<r²>)^1/2	4.280

<r²>	139.898
(<r²>)^1/2	11.828

All results from a given calculation for Li2 (Lithium diatomic)

using model chemistry: wB97X-D/TZVP

States and conformations

State 1 (1Σg)

State 2 (3Σu)

All results from a given calculation for Li₂ (Lithium diatomic)

State 1 (¹Σ_g)

State 2 (³Σ_u)