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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
2	1	yes	C*V	³Π

	hartrees
Energy at 0K	-25.242938
Energy at 298.15K	-25.241711
HF Energy	-25.130246
Nuclear repulsion energy	2.162435

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.204
H2	0.000	0.000	-1.019

	B1	H2
B1		1.2229
H2	1.2229

	hartrees
Energy at 0K	-25.195178
Energy at 298.15K	-25.193951
HF Energy	-25.116803
Nuclear repulsion energy	2.237440

All results from a given calculation for BH (Boron monohydride)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

State 1 (¹Σ)

State 2 (³Π)

	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	H2
B1		1.1832
H2	1.1832

All results from a given calculation for BH (Boron monohydride)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)