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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	-4798.718899
Energy at 298.15K
HF Energy	-4798.718899
Nuclear repulsion energy	281.552380

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	1.086
Se2	0.000	0.000	-1.086

	Se1	Se2
Se1		2.1727
Se2	2.1727

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

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

using model chemistry: B3PW91/6-31G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4798.683527
Energy at 298.15K	-4798.679534
Nuclear repulsion energy	281.077337

<r²>	102.271
(<r²>)^1/2	10.113

<r²>	102.590
(<r²>)^1/2	10.129

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

using model chemistry: B3PW91/6-31G**

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⁺)