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

	hartrees
Energy at 0K	-365.890235
Energy at 298.15K
HF Energy	-365.832848
Nuclear repulsion energy	22.496531

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.323
P2	0.000	0.000	0.441

	B1	P2
B1		1.7642
P2	1.7642

	hartrees
Energy at 0K	-365.871126
Energy at 298.15K
HF Energy	-365.787266
Nuclear repulsion energy	23.438364

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

State 1 (³Π)

State 2 (¹Σ)

	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	P2
B1		1.6933
P2	1.6933

All results from a given calculation for BP (Boron monophosphide)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)