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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	-149.954045
Energy at 298.15K	-149.954042
HF Energy	-149.617929
Nuclear repulsion energy	27.854267

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.608
O2	0.000	0.000	-0.608

	O1	O2
O1		1.2159
O2	1.2159

	hartrees
Energy at 0K	-149.900967
Energy at 298.15K	-149.900963
HF Energy	-149.530407
Nuclear repulsion energy	27.658189

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

using model chemistry: CCD/6-31+G**

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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	O1	O2
O1		1.2245
O2	1.2245

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

using model chemistry: CCD/6-31+G**

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)