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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	-150.230151
Energy at 298.15K	-150.230148
HF Energy	-150.230151
Nuclear repulsion energy	28.367703

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.597
O2	0.000	0.000	-0.597

	O1	O2
O1		1.1939
O2	1.1939

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: PBE1PBE/aug-cc-pVTZ

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	-150.165140
Energy at 298.15K	-150.165137
HF Energy	-150.165140
Nuclear repulsion energy	28.371834

<r²>	12.072
(<r²>)^1/2	3.474

	O1	O2
O1		1.1937
O2	1.1937

<r²>	12.135
(<r²>)^1/2	3.483

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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)