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

	hartrees
Energy at 0K	-49.330489
Energy at 298.15K	-49.328067
HF Energy	-49.330489
Nuclear repulsion energy	8.176790

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.809
B2	0.000	0.000	-0.809

	B1	B2
B1		1.6179
B2	1.6179

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

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-49.288739
Energy at 298.15K	-49.286309
HF Energy	-49.288739
Nuclear repulsion energy	8.052414

	hartrees
Energy at 0K	-49.346350
Energy at 298.15K	-49.343958
HF Energy	-49.346350
Nuclear repulsion energy	8.690021

<r²>	14.276
(<r²>)^1/2	3.778

	B1	B2
B1		1.6429
B2	1.6429

<r²>	14.547
(<r²>)^1/2	3.814

	B1	B2
B1		1.5224
B2	1.5224

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

using model chemistry: PBE1PBE/6-31G(2df,p)

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)