Tetraceno[2,3-c]thiophene (C20H12S) - excitons of #1750

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.126 2.156 eV
▸ S2 B2 0.000 3.373 eV
▸ S3 B2 0.000 3.505 eV
▸ S4 A1 0.072 3.536 eV
▸ S5 B2 0.010 4.512 eV
▸ S6 B2 0.027 4.656 eV
▸ S7 A1 2.239 4.790 eV
▸ S8 A1 2.984 4.980 eV
▸ S9 B2 0.002 5.088 eV
▸ S10 B2 0.000 5.216 eV
▸ S11 B1 0.001 5.313 eV
▸ S12 B2 0.085 5.454 eV
▸ S13 B2 0.001 5.565 eV
▸ S14 B1 0.000 5.754 eV
▸ S15 B1 0.000 5.780 eV
▸ S16 A1 0.000 5.795 eV
▸ S17 A2 0.000 5.915 eV
▸ S18 A1 0.005 6.156 eV
▸ S19 B1 0.000 6.172 eV
▸ S20 A2 0.000 6.188 eV
▸ S21 B2 0.000 6.188 eV
▸ S22 A2 0.000 6.242 eV
▸ S23 B1 0.000 6.298 eV
▸ S24 A1 0.088 6.318 eV
▸ S25 A2 0.000 6.371 eV
▸ S26 B2 0.010 6.378 eV
▸ S27 B2 0.017 6.594 eV
▸ S28 B2 0.176 6.642 eV
▸ S29 B1 0.006 6.655 eV
▸ S30 A2 0.000 6.733 eV
▸ S31 B1 0.000 6.807 eV
▸ S32 A1 0.000 6.828 eV
▸ S33 B2 0.016 6.891 eV
▸ S34 B1 0.000 6.914 eV
▸ S35 A1 0.000 6.920 eV
▸ S36 A2 0.000 6.985 eV
▸ S37 A2 0.000 7.015 eV
▸ S38 B2 0.019 7.032 eV
▸ S39 A1 0.001 7.109 eV
▸ S40 A2 0.000 7.147 eV
▸ S41 A2 0.000 7.186 eV
▸ S42 A1 0.005 7.265 eV
▸ S43 A2 0.000 7.286 eV
▸ S44 A1 0.087 7.339 eV
▸ S45 B1 0.001 7.367 eV
▸ S46 B2 0.028 7.405 eV
▸ S47 B1 0.000 7.504 eV
▸ S48 A2 0.000 7.585 eV
▸ S49 A1 0.002 7.598 eV
▸ S50 B1 0.000 7.627 eV
▸ S51 B2 0.002 7.689 eV
▸ S52 B1 0.003 7.696 eV
▸ S53 A1 0.007 7.735 eV
▸ S54 A2 0.000 7.816 eV
▸ S55 B2 0.009 7.832 eV
▸ S56 B1 0.000 7.864 eV
▸ S57 A2 0.000 7.869 eV
▸ S58 B1 0.017 7.881 eV
▸ S59 A2 0.000 7.915 eV
▸ S60 A1 0.075 7.998 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31758.01

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 16:35:19

Added 2026-09-10 21:40:56

Legacy ID None

System

Full Name Tetraceno[2,3-c]thiophene

Short Name tetraceno[2,3-c]thiophene

PubChem CID 21474913

Formula C20H12S

Mass 284.4 u

Point Group C2v

Orientation zy

Aliases 7-thiapentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1,3,5,8,10,12,14,16,18,20-decaene

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
1750 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM