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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	-2239.168674
Energy at 298.15K
HF Energy	-2239.107688
Nuclear repulsion energy	123.680732

Atom	x (Å)	y (Å)	z (Å)
Ga1	0.000	0.000	0.649
P2	0.000	0.000	-1.341

	Ga1	P2
Ga1		1.9895
P2	1.9895

	hartrees
Energy at 0K	-2239.168674
Energy at 298.15K
HF Energy	-2239.107688
Nuclear repulsion energy	123.680732

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-2239.194646
Energy at 298.15K
HF Energy	-2239.110231
Nuclear repulsion energy	134.426593

	Ga1	P2
Ga1		1.8305
P2	1.8305

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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)