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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	-365.982009
Energy at 298.15K	-365.981139
HF Energy	-365.982009
Nuclear repulsion energy	22.313295

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.334
P2	0.000	0.000	0.445

	B1	P2
B1		1.7787
P2	1.7787

Number	Element	Mulliken	CHELPG	AIM	ESP
1	B	-0.162
2	P	0.162

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

using model chemistry: wB97X-D/SDD

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-365.952673
Energy at 298.15K	-365.951831
HF Energy	-365.952673
Nuclear repulsion energy	23.556867

<r²>	24.174
(<r²>)^1/2	4.917

	B1	P2
B1		1.6848
P2	1.6848

<r²>	22.094
(<r²>)^1/2	4.700

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

using model chemistry: wB97X-D/SDD

States and conformations

State 1 (3Π)

State 2 (1Σ)

State 1 (³Π)

State 2 (¹Σ)