Terphenyl (C18H14) - #133

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B2g 0 1.655 eV
LUMO+2 B3g 0 1.642 eV
LUMO+1 Au 0 1.273 eV
LUMO ● B1u 0 0.102 eV
HOMO ● B3g 2 -7.318 eV
HOMO-1 B2g 2 -8.608 eV
HOMO-2 B1u 2 -8.696 eV
HOMO-3 Au 2 -8.700 eV
HOMO-4 B2g 2 -8.821 eV
HOMO-5 B3g 2 -10.013 eV

Calculation

XC Functional OT-RSH

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -18873.84

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:33:34

Added 2026-07-23 15:44:38

Legacy ID 131

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