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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	-2266.358972
Energy at 298.15K	-2266.359444
HF Energy	-2266.358972
Nuclear repulsion energy	110.030466

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.729
P2	0.000	0.000	-1.507

	Ga1	P2
Ga1		2.2364
P2	2.2364

Number	Element	Mulliken	CHELPG	AIM	ESP
1	Ga	0.087
2	P	-0.087

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-2266.322833
Energy at 298.15K	-2266.323400
HF Energy	-2266.322833
Nuclear repulsion energy	118.084433

<r²>	69.361
(<r²>)^1/2	8.328

	Ga1	P2
Ga1		2.0838
P2	2.0838

<r²>	62.074
(<r²>)^1/2	7.879

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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)