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

	hartrees
Energy at 0K	-581.962573
Energy at 298.15K	-581.962653
HF Energy	-581.962573
Nuclear repulsion energy	46.822214

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.181
P2	0.000	0.000	1.023

	Al1	P2
Al1		2.2039
P2	2.2039

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Al	0.222
2	P	-0.222

All results from a given calculation for AlP (Aluminum monophosphide)

using model chemistry: LSDA/TZVP

States and conformations

State 1 (³Σ)

State 2 (³Π)

State 3 (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	-581.946049
Energy at 298.15K	-581.946202
HF Energy	-581.946049
Nuclear repulsion energy	49.848121

<r²>	50.085
(<r²>)^1/2	7.077

<r²>	50.085
(<r²>)^1/2	7.077

	Al1	P2
Al1		2.0701
P2	2.0701

All results from a given calculation for AlP (Aluminum monophosphide)

using model chemistry: LSDA/TZVP

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)