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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	-2264.124791
Energy at 298.15K	-2264.125243
HF Energy	-2263.917652
Nuclear repulsion energy	107.682898

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.745
P2	0.000	0.000	-1.540

	Ga1	P2
Ga1		2.2852
P2	2.2852

	hartrees
Energy at 0K	-2264.124791
Energy at 298.15K	-2264.125243
HF Energy	-2263.917652
Nuclear repulsion energy	107.682898

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

using model chemistry: QCISD(TQ)=FULL/aug-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	-2264.099021
Energy at 298.15K	-2264.099557
HF Energy	-2263.845613
Nuclear repulsion energy	115.000756

	Ga1	P2
Ga1		2.1396
P2	2.1396

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

using model chemistry: QCISD(TQ)=FULL/aug-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)