Quaterphenyl (C24H18) - #159

B3LYP 6-31G* q = -1 2S+1 = 2

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2g 0 3.441 eV
LUMO+2 Au 0 2.928 eV
LUMO+1 B2g 0 2.847 eV
LUMO ● B3g 0 2.379 eV
HOMO ● B1u 1 0.969 eV
HOMO-1 B3g 1 -2.097 eV
HOMO-2 B1u 1 -3.166 eV
HOMO-3 Au 1 -3.316 eV
HOMO-4 B2g 1 -3.469 eV
HOMO-5 Au 1 -3.874 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -25181.52

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:42:27

Added 2026-07-23 15:44:43

Legacy ID 158

System

Full Name Quaterphenyl

Short Name 4P

Formula C24H18

Mass 306.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Quaterphenyl

  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

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
11 B3LYP 6-31G* NWChem 0.0 0.0 4
159 6-31G* NWChem -1.0 0.5 158
742 cc-pVTZ NWChem 0.0 0.0
873 cc-pVTZ Orca 0.0 0.0
1031 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
93 HSE06 6-31G* NWChem 0.0 0.0 91
134 OT-RSH 6-31G* NWChem 0.0 0.0 132
52 PBE 6-31G* NWChem 0.0 0.0 49
587 PBE0 6-31G* NWChem 0.0 0.0 600
627 6-31G* NWChem 0.0 0.0 641

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM