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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	-4800.247262
Energy at 298.15K
HF Energy	-4799.796205
Nuclear repulsion energy	280.481404

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	1.090
Se2	0.000	0.000	-1.090

	Se1	Se2
Se1		2.1809
Se2	2.1809

	hartrees
Energy at 0K	-4800.222423
Energy at 298.15K	-4800.218397
Nuclear repulsion energy	277.929148

All results from a given calculation for Se₂ (Selenium diatomic)

using model chemistry: QCISD(T)/aug-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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All results from a given calculation for Se2 (Selenium diatomic)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

State 1 (3Σg)

State 2 (1Σg+)

All results from a given calculation for Se₂ (Selenium diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g⁺)