3,8-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole (C16H12S2) - excitons of #1471

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.155 4.378 eV
▸ S2 Bu 0.505 4.608 eV
▸ S3 Ag 0.000 4.850 eV
▸ S4 Bg 0.000 5.019 eV
▸ S5 Ag 0.000 5.336 eV
▸ S6 Bu 0.467 5.529 eV
▸ S7 Au 0.000 5.564 eV
▸ S8 Bg 0.000 5.711 eV
▸ S9 Bu 0.526 5.903 eV
▸ S10 Ag 0.000 5.920 eV
▸ S11 Ag 0.000 6.170 eV
▸ S12 Au 0.000 6.205 eV
▸ S13 Ag 0.000 6.248 eV
▸ S14 Bu 1.496 6.589 eV
▸ S15 Ag 0.000 6.652 eV
▸ S16 Bu 0.011 6.665 eV
▸ S17 Bg 0.000 6.760 eV
▸ S18 Bu 0.179 6.793 eV
▸ S19 Au 0.000 6.968 eV
▸ S20 Bu 0.072 7.113 eV
▸ S21 Ag 0.000 7.152 eV
▸ S22 Bg 0.000 7.181 eV
▸ S23 Au 0.004 7.195 eV
▸ S24 Bu 0.037 7.299 eV
▸ S25 Bg 0.000 7.320 eV
▸ S26 Au 0.000 7.397 eV
▸ S27 Ag 0.000 7.413 eV
▸ S28 Bg 0.000 7.433 eV
▸ S29 Au 0.010 7.434 eV
▸ S30 Au 0.004 7.461 eV
▸ S31 Bg 0.000 7.504 eV
▸ S32 Bg 0.000 7.675 eV
▸ S33 Bg 0.000 7.698 eV
▸ S34 Au 0.000 7.731 eV
▸ S35 Ag 0.000 7.739 eV
▸ S36 Au 0.002 7.747 eV
▸ S37 Bg 0.000 7.756 eV
▸ S38 Bu 0.665 7.769 eV
▸ S39 Au 0.002 7.783 eV
▸ S40 Bg 0.000 7.789 eV
▸ S41 Ag 0.000 7.813 eV
▸ S42 Bu 0.138 7.898 eV
▸ S43 Au 0.001 7.913 eV
▸ S44 Au 0.004 7.967 eV
▸ S45 Bg 0.000 8.012 eV
▸ S46 Bg 0.000 8.031 eV
▸ S47 Ag 0.000 8.070 eV
▸ S48 Au 0.001 8.071 eV
▸ S49 Au 0.003 8.105 eV
▸ S50 Bg 0.000 8.130 eV
▸ S51 Au 0.007 8.159 eV
▸ S52 Bu 0.651 8.224 eV
▸ S53 Au 0.000 8.235 eV
▸ S54 Au 0.002 8.325 eV
▸ S55 Bg 0.000 8.359 eV
▸ S56 Bg 0.000 8.375 eV
▸ S57 Ag 0.000 8.464 eV
▸ S58 Bg 0.000 8.470 eV
▸ S59 Bu 0.217 8.482 eV
▸ S60 Au 0.000 8.501 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38448.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:31:25

Legacy ID None

System

Full Name 3,8-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID118133142

Formula C16H12S2

Mass 268.4 u

Point Group C2h

Orientation xy

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
1471 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM