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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	-4795.378062
Energy at 298.15K	-4795.374080
HF Energy	-4795.170554
Nuclear repulsion energy	281.015911

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	1.088
Se2	0.000	0.000	-1.088

	Se1	Se2
Se1		2.1768
Se2	2.1768

	hartrees
Energy at 0K	-4795.343823
Energy at 298.15K	-4795.339831
Nuclear repulsion energy	279.619482

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

using model chemistry: CISD/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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All results from a given calculation for Se2 (Selenium diatomic)

using model chemistry: CISD/6-31G*

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⁺)