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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	-149.943193
Energy at 298.15K	-149.943190
HF Energy	-149.614197
Nuclear repulsion energy	27.960003

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.606
O2	0.000	0.000	-0.606

	O1	O2
O1		1.2113
O2	1.2113

	hartrees
Energy at 0K	-149.886494
Energy at 298.15K	-149.886491
HF Energy	-149.527825
Nuclear repulsion energy	27.816462

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

using model chemistry: MP3/6-31G*

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		1.2175
O2	1.2175

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

using model chemistry: MP3/6-31G*

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)