Septiphenyl (C42H30) - #137

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.881 eV
LUMO+2 B1u 0 0.614 eV
LUMO+1 B3g 0 -0.098 eV
LUMO ● B1u 0 -0.655 eV
HOMO ● B3g 2 -6.675 eV
HOMO-1 B1u 2 -7.168 eV
HOMO-2 B3g 2 -7.813 eV
HOMO-3 B2g 2 -8.365 eV
HOMO-4 Au 2 -8.380 eV
HOMO-5 B2g 2 -8.432 eV

Calculation

XC Functional OT-RSH

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -43994.37

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:34:47

Added 2026-07-23 15:44:39

Legacy ID 135

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