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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	-583.420186
Energy at 298.15K	-583.420251
HF Energy	-583.369631
Nuclear repulsion energy	46.428213

Atom	x (Å)	y (Å)	z (Å)
Al1	0.000	0.000	-1.191
P2	0.000	0.000	1.032

	Al1	P2
Al1		2.2226
P2	2.2226

	hartrees
Energy at 0K	-583.420186
Energy at 298.15K	-583.420251
HF Energy	-583.369631
Nuclear repulsion energy	46.428213

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

using model chemistry: B2PLYP=FULL/6-31G**

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	-583.395981
Energy at 298.15K	-583.396131
HF Energy	-583.325284
Nuclear repulsion energy	49.541192

	Al1	P2
Al1		2.0829
P2	2.0829

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

using model chemistry: B2PLYP=FULL/6-31G**

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Σ)