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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	-2266.189477
Energy at 298.15K	-2266.189916
HF Energy	-2266.189477
Nuclear repulsion energy	107.254429

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.748
P2	0.000	0.000	-1.546

	Ga1	P2
Ga1		2.2942
P2	2.2942

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.130
2	P	-0.130

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

using model chemistry: BLYP/cc-pVDZ

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	-2266.161000
Energy at 298.15K	-2266.161531
HF Energy	-2266.161000
Nuclear repulsion energy	115.543590

<r²>	71.803
(<r²>)^1/2	8.474

	Ga1	P2
Ga1		2.1297
P2	2.1297

<r²>	63.872
(<r²>)^1/2	7.992

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

using model chemistry: BLYP/cc-pVDZ

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)