Septiphenyl (C42H30) - #745

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.951 eV
LUMO+2 B1u 0 -0.991 eV
LUMO+1 B3g 0 -1.617 eV
LUMO ● B1u 0 -2.104 eV
HOMO ● B3g 2 -5.479 eV
HOMO-1 B1u 2 -5.934 eV
HOMO-2 B3g 2 -6.520 eV
HOMO-3 B2g 2 -6.995 eV
HOMO-4 Au 2 -7.019 eV
HOMO-5 B2g 2 -7.073 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -44058.46

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 08:20:47

Added 2026-07-28 06:48:01

Legacy ID None

System

Full Name Septiphenyl

Short Name 7P

Formula C42H30

Mass 534.7 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Septiphenyl

  1. Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

    G. Vasseur, Y. Fagot-Revurat, M. Sicot, B. Kierren, L. Moreau, D. Malterre, L. Cardenas, G. Galeotti, J. Lipton-Duffin, F. Rosei, M. D. Giovannantonio, G. Contini, P. L. Fevre, F. Bertran, L. Liang, V. Meunier, and D. F. Perepichka

    Nature Communications 7, 10235 (2016)

    doi.org/10.1038/ncomms10235

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
14 B3LYP 6-31G* NWChem 0.0 0.0 7
162 6-31G* NWChem -1.0 0.5 161
745 cc-pVTZ NWChem 0.0 0.0
876 cc-pVTZ Orca 0.0 0.0
96 HSE06 6-31G* NWChem 0.0 0.0 94
137 OT-RSH 6-31G* NWChem 0.0 0.0 135
55 PBE 6-31G* NWChem 0.0 0.0 52
590 PBE0 6-31G* NWChem 0.0 0.0 603
630 6-31G* NWChem 0.0 0.0 644

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM