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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	-4798.796918
Energy at 298.15K
HF Energy	-4798.796918
Nuclear repulsion energy	275.116937

Atom	x (Å)	y (Å)	z (Å)
Se1	0.000	0.000	1.112
Se2	0.000	0.000	-1.112

	Se1	Se2
Se1		2.2235
Se2	2.2235

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: BLYP/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	-4798.765047
Energy at 298.15K	-4798.761013
HF Energy	-4798.765047
Nuclear repulsion energy	274.647561

<r²>	106.122
(<r²>)^1/2	10.302

<r²>	106.454
(<r²>)^1/2	10.318

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

using model chemistry: BLYP/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⁺)