Alpha,omega-bis(dicyanovinyl)-2-oligothiophene (C16H6N4S2) - #1600

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Ag 0 0.187 eV
LUMO+2 Au 0 -0.560 eV
LUMO+1 Bg 0 -2.062 eV
LUMO ● Au 0 -2.973 eV
HOMO ● Bg 2 -8.083 eV
HOMO-1 Au 2 -9.405 eV
HOMO-2 Au 2 -9.845 eV
HOMO-3 Bg 2 -10.036 eV
HOMO-4 Bg 2 -10.733 eV
HOMO-5 Au 2 -11.684 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44305.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:03:30

Legacy ID None

System

Full Name Alpha,omega-bis(dicyanovinyl)-2-oligothiophene

Short Name DCV2T

Formula C16H6N4S2

Mass 318.4 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
1600 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM