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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	-4803.069185
Energy at 298.15K
HF Energy	-4803.069185
Nuclear repulsion energy	281.208682

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

	Se1	Se2
Se1		2.1754
Se2	2.1754

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: 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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-4803.035158
Energy at 298.15K	-4803.031156
HF Energy	-4803.035158
Nuclear repulsion energy	280.894782

<r²>	102.648
(<r²>)^1/2	10.132

<r²>	102.934
(<r²>)^1/2	10.146

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

using model chemistry: TPSSh/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⁺)