3,8-Dimethoxy-[1]benzothiolo[3,2-b][1]benzothiole (C16H12O2S2) - excitons of #1603

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.124 4.273 eV
▸ S2 Bu 0.653 4.525 eV
▸ S3 Ag 0.000 4.732 eV
▸ S4 Bg 0.000 4.970 eV
▸ S5 Ag 0.000 5.407 eV
▸ S6 Au 0.000 5.482 eV
▸ S7 Bg 0.000 5.563 eV
▸ S8 Bu 0.107 5.669 eV
▸ S9 Ag 0.000 5.771 eV
▸ S10 Bu 0.758 5.810 eV
▸ S11 Au 0.000 6.059 eV
▸ S12 Ag 0.000 6.140 eV
▸ S13 Ag 0.000 6.239 eV
▸ S14 Bu 1.197 6.478 eV
▸ S15 Ag 0.000 6.594 eV
▸ S16 Au 0.009 6.601 eV
▸ S17 Bu 0.200 6.618 eV
▸ S18 Bu 0.063 6.676 eV
▸ S19 Bg 0.000 6.690 eV
▸ S20 Ag 0.000 6.889 eV
▸ S21 Bg 0.000 6.931 eV
▸ S22 Au 0.035 6.972 eV
▸ S23 Bg 0.000 7.058 eV
▸ S24 Bu 0.144 7.078 eV
▸ S25 Au 0.006 7.152 eV
▸ S26 Bu 0.085 7.168 eV
▸ S27 Bg 0.000 7.245 eV
▸ S28 Ag 0.000 7.332 eV
▸ S29 Au 0.003 7.335 eV
▸ S30 Bg 0.000 7.393 eV
▸ S31 Bg 0.000 7.458 eV
▸ S32 Au 0.008 7.470 eV
▸ S33 Au 0.000 7.519 eV
▸ S34 Bu 0.206 7.548 eV
▸ S35 Bg 0.000 7.558 eV
▸ S36 Au 0.001 7.610 eV
▸ S37 Au 0.001 7.666 eV
▸ S38 Bg 0.000 7.685 eV
▸ S39 Ag 0.000 7.722 eV
▸ S40 Ag 0.000 7.734 eV
▸ S41 Bg 0.000 7.750 eV
▸ S42 Bg 0.000 7.783 eV
▸ S43 Bu 0.567 7.791 eV
▸ S44 Au 0.000 7.804 eV
▸ S45 Bg 0.000 7.876 eV
▸ S46 Au 0.000 7.893 eV
▸ S47 Au 0.000 7.903 eV
▸ S48 Ag 0.000 7.912 eV
▸ S49 Au 0.005 7.960 eV
▸ S50 Bu 0.414 7.995 eV
▸ S51 Au 0.004 8.068 eV
▸ S52 Bg 0.000 8.117 eV
▸ S53 Au 0.000 8.198 eV
▸ S54 Bg 0.000 8.230 eV
▸ S55 Bg 0.000 8.238 eV
▸ S56 Bg 0.000 8.247 eV
▸ S57 Au 0.008 8.284 eV
▸ S58 Ag 0.000 8.346 eV
▸ S59 Bg 0.000 8.351 eV
▸ S60 Au 0.000 8.402 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42541.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:04:06

Legacy ID None

System

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

Short Name DMeO-BTBT

Formula C16H12O2S2

Mass 300.4 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
1603 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM