Terphenyl (C18H14) - #51

PBE 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B3g 0 -0.729 eV
LUMO+2 B2g 0 -0.749 eV
LUMO+1 Au 0 -1.078 eV
LUMO ● B1u 0 -1.958 eV
HOMO ● B3g 2 -5.001 eV
HOMO-1 B2g 2 -5.943 eV
HOMO-2 Au 2 -6.035 eV
HOMO-3 B1u 2 -6.073 eV
HOMO-4 B2g 2 -6.143 eV
HOMO-5 B3g 2 -7.148 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -18869.38

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 02:45:44

Added 2026-07-23 15:44:16

Legacy ID 48

System

Full Name Terphenyl

Short Name 3P

Formula C18H14

Mass 230.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Terphenyl

  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
10 B3LYP 6-31G* NWChem 0.0 0.0 3
158 6-31G* NWChem -1.0 0.5 157
741 cc-pVTZ NWChem 0.0 0.0
872 cc-pVTZ Orca 0.0 0.0
1030 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
92 HSE06 6-31G* NWChem 0.0 0.0 90
133 OT-RSH 6-31G* NWChem 0.0 0.0 131
51 PBE 6-31G* NWChem 0.0 0.0 48
586 PBE0 6-31G* NWChem 0.0 0.0 599
626 6-31G* NWChem 0.0 0.0 640

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM