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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	-578.895124
Energy at 298.15K	-578.893827
HF Energy	-578.895124
Nuclear repulsion energy	48.042751

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	1.077
Si2	0.000	0.000	-1.077

	Si1	Si2
Si1		2.1549
Si2	2.1549

	hartrees
Energy at 0K	-578.857981
Energy at 298.15K	-578.856720
HF Energy	-578.857981
Nuclear repulsion energy	50.399863

All results from a given calculation for Si₂ (Silicon diatomic)

using model chemistry: TPSSh/cc-pVTZ

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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<r²>	45.465
(<r²>)^1/2	6.743

All results from a given calculation for Si2 (Silicon diatomic)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

All results from a given calculation for Si₂ (Silicon diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)