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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	-2263.588271
Energy at 298.15K	-2263.588755
HF Energy	-2263.531938
Nuclear repulsion energy	110.358861

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.727
P2	0.000	0.000	-1.503

	Ga1	P2
Ga1		2.2297
P2	2.2297

	hartrees
Energy at 0K	-2263.588271
Energy at 298.15K	-2263.588755
HF Energy	-2263.531938
Nuclear repulsion energy	110.358861

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

using model chemistry: B2PLYP=FULL/6-31G*

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	-2263.561922
Energy at 298.15K	-2263.562508
HF Energy	-2263.486496
Nuclear repulsion energy	118.047383

	Ga1	P2
Ga1		2.0845
P2	2.0845

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

using model chemistry: B2PLYP=FULL/6-31G*

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)