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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	-49.393643
Energy at 298.15K	-49.391220
HF Energy	-49.393643
Nuclear repulsion energy	8.128922

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.814
B2	0.000	0.000	-0.814

	B1	B2
B1		1.6275
B2	1.6275

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: mPW1PW91/aug-cc-pVDZ

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	-49.353836
Energy at 298.15K	-49.351403
HF Energy	-49.353836
Nuclear repulsion energy	7.995171

	hartrees
Energy at 0K	-49.411783
Energy at 298.15K	-49.409392
HF Energy	-49.411783
Nuclear repulsion energy	8.649173

<r²>	14.771
(<r²>)^1/2	3.843

	B1	B2
B1		1.6547
B2	1.6547

<r²>	15.169
(<r²>)^1/2	3.895

	B1	B2
B1		1.5296
B2	1.5296

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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)