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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	³Σ
4	1	yes	C*V	¹Σ

	hartrees
Energy at 0K	-2264.123493
Energy at 298.15K	-2264.123980
HF Energy	-2264.123493
Nuclear repulsion energy	110.784341

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.724
P2	0.000	0.000	-1.497

	Ga1	P2
Ga1		2.2211
P2	2.2211

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.069
2	P	-0.069

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: B3PW91/6-31G*

States and conformations

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (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	-2264.090727
Energy at 298.15K	-2264.091309
HF Energy	-2264.090727
Nuclear repulsion energy	118.358531

<r²>	68.583
(<r²>)^1/2	8.281

	Ga1	P2
Ga1		2.0790
P2	2.0790

<r²>	61.742
(<r²>)^1/2	7.858

All results from a given calculation for GaP (Gallium monophosphide)

using model chemistry: B3PW91/6-31G*

States and conformations

State 1 (3Σ)

State 2 (3Π)

State 3 (1Π)

State 4 (1Σ)

State 1 (³Σ)

State 2 (³Π)

State 3 (¹Π)

State 4 (¹Σ)