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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	-14.862552
Energy at 298.15K	-14.862370
HF Energy	-14.862552
Nuclear repulsion energy	1.726663

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	1.379
Li2	0.000	0.000	-1.379

	Li1	Li2
Li1		2.7583
Li2	2.7583

	hartrees
Energy at 0K	-14.833949
Energy at 298.15K	-14.833453
HF Energy	-14.833949
Nuclear repulsion energy	1.325713

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

using model chemistry: HSEh1PBE/3-21G

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

using model chemistry: HSEh1PBE/3-21G

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)