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State	Conformation	minimum conformation	conformer description	state description
2	1	yes	D*H	¹Σ_g
3	1	yes	D*H	⁵Σ_u

	hartrees
Energy at 0K	-49.329190
Energy at 298.15K	-49.326760
HF Energy	-49.044820
Nuclear repulsion energy	8.192133

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.807
B2	0.000	0.000	-0.807

	B1	B2
B1		1.6144
B2	1.6144

	hartrees
Energy at 0K	-49.348617
Energy at 298.15K	-49.346223
HF Energy	-49.174681
Nuclear repulsion energy	8.716852

All results from a given calculation for B₂ (Boron diatomic)

using model chemistry: QCISD(TQ)=FULL/cc-pVQZ

States and conformations

State 1 (³Σ_g)

State 2 (¹Σ_g)

State 3 (⁵Σ_u)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	B1	B2
B1		1.5172
B2	1.5172

All results from a given calculation for B2 (Boron diatomic)

using model chemistry: QCISD(TQ)=FULL/cc-pVQZ

States and conformations

State 1 (3Σg)

State 2 (1Σg)

State 3 (5Σu)

All results from a given calculation for B₂ (Boron diatomic)

State 1 (³Σ_g)

State 2 (¹Σ_g)

State 3 (⁵Σ_u)