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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	-2252.910677
Energy at 298.15K	-2252.911100
HF Energy	-2252.826116
Nuclear repulsion energy	103.926353

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.772
P2	0.000	0.000	-1.596

	Ga1	P2
Ga1		2.3677
P2	2.3677

	hartrees
Energy at 0K	-2252.910677
Energy at 298.15K	-2252.911100
HF Energy	-2252.826116
Nuclear repulsion energy	103.926353

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

using model chemistry: QCISD/3-21G

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	-2252.887514
Energy at 298.15K	-2252.888008
HF Energy	-2252.756974
Nuclear repulsion energy	112.018186

	Ga1	P2
Ga1		2.1967
P2	2.1967

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

using model chemistry: QCISD/3-21G

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)