4-(3,7,11-Trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (C16H6S6) - excitons of #1844

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 Bu 1.492 3.575 eV
▸ S2 Ag 0.000 4.495 eV
▸ S3 Bu 0.238 4.614 eV
▸ S4 Ag 0.000 4.808 eV
▸ S5 Ag 0.000 5.035 eV
▸ S6 Au 0.000 5.037 eV
▸ S7 Bg 0.000 5.069 eV
▸ S8 Bg 0.000 5.378 eV
▸ S9 Bu 0.102 5.383 eV
▸ S10 Au 0.000 5.400 eV
▸ S11 Bg 0.000 5.437 eV
▸ S12 Au 0.000 5.438 eV
▸ S13 Ag 0.000 5.497 eV
▸ S14 Bg 0.000 5.588 eV
▸ S15 Au 0.000 5.589 eV
▸ S16 Bu 0.023 5.625 eV
▸ S17 Bu 0.059 5.879 eV
▸ S18 Ag 0.000 5.915 eV
▸ S19 Au 0.000 6.008 eV
▸ S20 Ag 0.000 6.057 eV
▸ S21 Bg 0.000 6.083 eV
▸ S22 Bu 0.083 6.105 eV
▸ S23 Au 0.000 6.166 eV
▸ S24 Bg 0.000 6.281 eV
▸ S25 Au 0.000 6.317 eV
▸ S26 Bg 0.000 6.413 eV
▸ S27 Bu 0.012 6.427 eV
▸ S28 Ag 0.000 6.478 eV
▸ S29 Bu 0.070 6.544 eV
▸ S30 Ag 0.000 6.653 eV
▸ S31 Bu 0.082 6.668 eV
▸ S32 Ag 0.000 6.734 eV
▸ S33 Au 0.001 6.866 eV
▸ S34 Bg 0.000 6.888 eV
▸ S35 Bg 0.000 6.904 eV
▸ S36 Ag 0.000 6.969 eV
▸ S37 Bu 0.217 6.976 eV
▸ S38 Bu 0.033 7.002 eV
▸ S39 Au 0.000 7.006 eV
▸ S40 Bg 0.000 7.017 eV
▸ S41 Au 0.001 7.081 eV
▸ S42 Ag 0.000 7.085 eV
▸ S43 Au 0.000 7.157 eV
▸ S44 Bg 0.000 7.174 eV
▸ S45 Au 0.001 7.175 eV
▸ S46 Ag 0.000 7.208 eV
▸ S47 Au 0.001 7.212 eV
▸ S48 Bg 0.000 7.265 eV
▸ S49 Bg 0.000 7.297 eV
▸ S50 Au 0.000 7.313 eV
▸ S51 Au 0.002 7.325 eV
▸ S52 Bu 0.635 7.338 eV
▸ S53 Bu 0.041 7.359 eV
▸ S54 Ag 0.000 7.364 eV
▸ S55 Au 0.010 7.373 eV
▸ S56 Bg 0.000 7.392 eV
▸ S57 Bg 0.000 7.406 eV
▸ S58 Bu 0.328 7.412 eV
▸ S59 Ag 0.000 7.452 eV
▸ S60 Au 0.000 7.531 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -81693.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:24:23

Legacy ID None

System

Full Name 4-(3,7,11-Trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

Short Name CID12964106

Formula C16H6S6

Mass 390.6 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
1844 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM