Dinaphtho[2,3-b:2,3-f]thieno[3,2-b]thiophene (C22H12S2) - excitons of #1604

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.300 3.647 eV
▸ S2 Bu 0.229 4.142 eV
▸ S3 Ag 0.000 4.167 eV
▸ S4 Ag 0.000 4.279 eV
▸ S5 Bg 0.000 4.723 eV
▸ S6 Bu 1.837 4.904 eV
▸ S7 Ag 0.000 5.003 eV
▸ S8 Bu 0.900 5.077 eV
▸ S9 Au 0.000 5.256 eV
▸ S10 Ag 0.000 5.514 eV
▸ S11 Bu 0.273 5.585 eV
▸ S12 Ag 0.000 5.653 eV
▸ S13 Bu 0.072 5.708 eV
▸ S14 Bu 0.443 5.803 eV
▸ S15 Bg 0.000 5.900 eV
▸ S16 Ag 0.000 5.955 eV
▸ S17 Ag 0.000 6.000 eV
▸ S18 Au 0.000 6.103 eV
▸ S19 Bu 0.949 6.128 eV
▸ S20 Ag 0.000 6.276 eV
▸ S21 Ag 0.000 6.346 eV
▸ S22 Bu 0.255 6.456 eV
▸ S23 Bg 0.000 6.495 eV
▸ S24 Bu 0.004 6.525 eV
▸ S25 Ag 0.000 6.595 eV
▸ S26 Bu 0.347 6.695 eV
▸ S27 Ag 0.000 6.762 eV
▸ S28 Bg 0.000 6.796 eV
▸ S29 Au 0.001 6.802 eV
▸ S30 Bu 0.495 6.856 eV
▸ S31 Au 0.000 6.881 eV
▸ S32 Bg 0.000 6.919 eV
▸ S33 Au 0.008 6.948 eV
▸ S34 Ag 0.000 6.979 eV
▸ S35 Bu 0.022 6.982 eV
▸ S36 Au 0.000 7.012 eV
▸ S37 Bg 0.000 7.065 eV
▸ S38 Au 0.002 7.086 eV
▸ S39 Ag 0.000 7.099 eV
▸ S40 Bg 0.000 7.129 eV
▸ S41 Bu 0.116 7.159 eV
▸ S42 Bg 0.000 7.204 eV
▸ S43 Ag 0.000 7.222 eV
▸ S44 Bu 0.013 7.255 eV
▸ S45 Bg 0.000 7.267 eV
▸ S46 Ag 0.000 7.304 eV
▸ S47 Au 0.000 7.326 eV
▸ S48 Bg 0.000 7.379 eV
▸ S49 Bu 0.375 7.383 eV
▸ S50 Au 0.000 7.464 eV
▸ S51 Au 0.000 7.498 eV
▸ S52 Bg 0.000 7.523 eV
▸ S53 Bu 0.012 7.548 eV
▸ S54 Ag 0.000 7.609 eV
▸ S55 Au 0.000 7.610 eV
▸ S56 Au 0.003 7.631 eV
▸ S57 Bu 0.021 7.655 eV
▸ S58 Ag 0.000 7.693 eV
▸ S59 Au 0.002 7.705 eV
▸ S60 Bg 0.000 7.727 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:04:20

Legacy ID None

System

Full Name Dinaphtho[2,3-b:2,3-f]thieno[3,2-b]thiophene

Short Name DNTT

Formula C22H12S2

Mass 340.5 u

Point Group C2h

Orientation yx

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
1604 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM