Napththo[2,3-b:6,7-b']dithiophene-2,7-dione (C14H6O2S2) - #1063

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -0.551 eV
LUMO+2 Bg 0 -1.127 eV
LUMO+1 Bg 0 -1.998 eV
LUMO ● Au 0 -4.195 eV
HOMO ● Au 2 -6.522 eV
HOMO-1 Bg 2 -6.572 eV
HOMO-2 Bg 2 -7.527 eV
HOMO-3 Ag 2 -7.652 eV
HOMO-4 Bu 2 -7.704 eV
HOMO-5 Au 2 -8.523 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -40387.83

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-08-21 14:17:23

Added 2026-08-21 12:35:56

Legacy ID None

System

Full Name Napththo[2,3-b:6,7-b']dithiophene-2,7-dione

Short Name 2A_23_2Tdione

Formula C14H6O2S2

Mass 270.3 u

Point Group C2h

Orientation yx

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
1063 B3LYP cc-pVTZ NWChem 0.0 0.0
1066 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM