2,7-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole (C16H12S2) - excitons of #1541

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.308 4.458 eV
▸ S2 Bu 0.378 4.619 eV
▸ S3 Ag 0.000 4.807 eV
▸ S4 Bg 0.000 5.012 eV
▸ S5 Ag 0.000 5.329 eV
▸ S6 Bu 0.584 5.381 eV
▸ S7 Au 0.000 5.574 eV
▸ S8 Bg 0.000 5.674 eV
▸ S9 Bu 0.541 5.901 eV
▸ S10 Ag 0.000 5.961 eV
▸ S11 Au 0.000 6.171 eV
▸ S12 Ag 0.000 6.198 eV
▸ S13 Ag 0.000 6.264 eV
▸ S14 Bu 0.867 6.593 eV
▸ S15 Bu 0.291 6.685 eV
▸ S16 Ag 0.000 6.700 eV
▸ S17 Bg 0.000 6.777 eV
▸ S18 Bu 0.348 6.862 eV
▸ S19 Au 0.005 6.981 eV
▸ S20 Bu 0.090 7.118 eV
▸ S21 Au 0.003 7.143 eV
▸ S22 Bg 0.000 7.147 eV
▸ S23 Ag 0.000 7.178 eV
▸ S24 Bu 0.036 7.328 eV
▸ S25 Bg 0.000 7.345 eV
▸ S26 Au 0.008 7.352 eV
▸ S27 Ag 0.000 7.361 eV
▸ S28 Bg 0.000 7.416 eV
▸ S29 Au 0.000 7.507 eV
▸ S30 Bg 0.000 7.524 eV
▸ S31 Au 0.000 7.546 eV
▸ S32 Au 0.000 7.558 eV
▸ S33 Bg 0.000 7.566 eV
▸ S34 Au 0.001 7.669 eV
▸ S35 Bg 0.000 7.700 eV
▸ S36 Ag 0.000 7.710 eV
▸ S37 Bu 0.360 7.738 eV
▸ S38 Bg 0.000 7.814 eV
▸ S39 Bg 0.000 7.842 eV
▸ S40 Au 0.003 7.845 eV
▸ S41 Bu 0.221 7.860 eV
▸ S42 Ag 0.000 7.870 eV
▸ S43 Au 0.007 7.919 eV
▸ S44 Bg 0.000 7.976 eV
▸ S45 Au 0.007 8.034 eV
▸ S46 Au 0.004 8.103 eV
▸ S47 Ag 0.000 8.108 eV
▸ S48 Au 0.000 8.112 eV
▸ S49 Bg 0.000 8.127 eV
▸ S50 Au 0.003 8.148 eV
▸ S51 Bg 0.000 8.213 eV
▸ S52 Bg 0.000 8.226 eV
▸ S53 Bu 1.111 8.240 eV
▸ S54 Au 0.002 8.280 eV
▸ S55 Bg 0.000 8.342 eV
▸ S56 Au 0.000 8.366 eV
▸ S57 Bg 0.000 8.423 eV
▸ S58 Bu 0.097 8.483 eV
▸ S59 Au 0.004 8.485 eV
▸ S60 Bg 0.000 8.507 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 20:50:22

Legacy ID None

System

Full Name 2,7-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID58131948

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
1541 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM