Quinquephenyl (C30H22) - #874

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2g 0 -0.596 eV
LUMO+2 Au 0 -0.818 eV
LUMO+1 B3g 0 -1.128 eV
LUMO ● B1u 0 -1.879 eV
HOMO ● B3g 2 -5.498 eV
HOMO-1 B1u 2 -6.203 eV
HOMO-2 B2g 2 -6.898 eV
HOMO-3 Au 2 -6.946 eV
HOMO-4 B2g 2 -7.031 eV
HOMO-5 B3g 2 -7.032 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -31459.40

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:05:12

Legacy ID None

System

Full Name Quinquephenyl

Short Name 5P

Formula C30H22

Mass 382.5 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Quinquephenyl

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

  2. Momentum-selective orbital hybridization

    X. Yang, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    Nature Communications 13, 5148 (2022)

    doi.org/10.1038/s41467-022-32643-z

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
12 B3LYP 6-31G* NWChem 0.0 0.0 5
160 6-31G* NWChem -1.0 0.5 159
743 cc-pVTZ NWChem 0.0 0.0
874 cc-pVTZ Orca 0.0 0.0
1032 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
94 HSE06 6-31G* NWChem 0.0 0.0 92
135 OT-RSH 6-31G* NWChem 0.0 0.0 133
53 PBE 6-31G* NWChem 0.0 0.0 50
588 PBE0 6-31G* NWChem 0.0 0.0 601
628 6-31G* NWChem 0.0 0.0 642

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM