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	hartrees
Energy at 0K	-440.440881
Energy at 298.15K	-440.441209
Nuclear repulsion energy	43.384792

	hartrees
Energy at 0K	-440.390100
Energy at 298.15K	-440.390432
Nuclear repulsion energy	43.508051

Atom	x (Å)	y (Å)	z (Å)
P1	0.000	0.000	0.616
F2	0.000	0.000	-1.026

	P1	F2
P1		1.6420
F2	1.6420

All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: CCD/cc-pVDZ

States and conformations

State 1 (³Σ)

State 2 (¹Δ)

	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
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All results from a given calculation for PF (phosphorus monofluoride)

using model chemistry: CCD/cc-pVDZ

States and conformations

State 1 (3Σ)

State 2 (1Δ)

State 1 (³Σ)

State 2 (¹Δ)