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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D*H	³Σ_g
2	1	yes	D*H	¹Δ_g

	hartrees
Energy at 0K	-150.334040
Energy at 298.15K	-150.334036
HF Energy	-150.334040
Nuclear repulsion energy	28.023353

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.604
O2	0.000	0.000	-0.604

	O1	O2
O1		1.2085
O2	1.2085

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

All results from a given calculation for O₂ (Oxygen diatomic)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Δ_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	-150.271456
Energy at 298.15K	-150.271452
HF Energy	-150.271456
Nuclear repulsion energy	27.987961

<r²>	12.037
(<r²>)^1/2	3.469

	O1	O2
O1		1.2101
O2	1.2101

<r²>	12.075
(<r²>)^1/2	3.475

All results from a given calculation for O2 (Oxygen diatomic)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

State 1 (3Σg)

State 2 (1Δg)

All results from a given calculation for O₂ (Oxygen diatomic)

State 1 (³Σ_g)

State 2 (¹Δ_g)