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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	-2253.214159
Energy at 298.15K	-2253.214620
HF Energy	-2253.055532
Nuclear repulsion energy	108.948564

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.736
P2	0.000	0.000	-1.522

	Ga1	P2
Ga1		2.2586
P2	2.2586

	hartrees
Energy at 0K	-2253.214159
Energy at 298.15K	-2253.214620
HF Energy	-2253.055532
Nuclear repulsion energy	108.948564

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

using model chemistry: CISD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2253.175962
Energy at 298.15K	-2253.176521
HF Energy	-2252.986138
Nuclear repulsion energy	117.348445

	Ga1	P2
Ga1		2.0969
P2	2.0969

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

using model chemistry: CISD/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)