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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	-25.236172
Energy at 298.15K
HF Energy	-25.221838
Nuclear repulsion energy	2.117320

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.208
H2	0.000	0.000	-1.041

	B1	H2
B1		1.2496
H2	1.2496

	hartrees
Energy at 0K	-25.200588
Energy at 298.15K
HF Energy	-25.192580
Nuclear repulsion energy	2.214511

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

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		1.1948
H2	1.1948

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

using model chemistry: B2PLYP=FULLultrafine/6-31G

States and conformations

State 1 (1Σ)

State 2 (3Π)

State 1 (¹Σ)

State 2 (³Π)