TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.804 | 3.856 eV |
| ▸ | S2 | Bu | 0.716 | 4.145 eV |
| ▸ | S3 | Ag | 0.000 | 4.420 eV |
| ▸ | S4 | Bu | 0.158 | 4.623 eV |
| ▸ | S5 | Bg | 0.000 | 4.840 eV |
| ▸ | S6 | Ag | 0.000 | 4.914 eV |
| ▸ | S7 | Bu | 0.549 | 4.958 eV |
| ▸ | S8 | Au | 0.000 | 4.994 eV |
| ▸ | S9 | Ag | 0.000 | 5.172 eV |
| ▸ | S10 | Bu | 0.426 | 5.340 eV |
| ▸ | S11 | Ag | 0.000 | 5.418 eV |
| ▸ | S12 | Bg | 0.000 | 5.450 eV |
| ▸ | S13 | Au | 0.000 | 5.516 eV |
| ▸ | S14 | Bg | 0.000 | 5.566 eV |
| ▸ | S15 | Ag | 0.000 | 5.603 eV |
| ▸ | S16 | Bu | 0.217 | 5.616 eV |
| ▸ | S17 | Ag | 0.000 | 5.706 eV |
| ▸ | S18 | Au | 0.000 | 5.730 eV |
| ▸ | S19 | Bu | 0.765 | 5.773 eV |
| ▸ | S20 | Ag | 0.000 | 5.852 eV |
| ▸ | S21 | Bu | 0.130 | 6.042 eV |
| ▸ | S22 | Bg | 0.000 | 6.095 eV |
| ▸ | S23 | Bu | 0.132 | 6.149 eV |
| ▸ | S24 | Au | 0.000 | 6.187 eV |
| ▸ | S25 | Ag | 0.000 | 6.247 eV |
| ▸ | S26 | Bu | 0.084 | 6.383 eV |
| ▸ | S27 | Ag | 0.000 | 6.419 eV |
| ▸ | S28 | Bu | 1.202 | 6.500 eV |
| ▸ | S29 | Ag | 0.000 | 6.534 eV |
| ▸ | S30 | Bu | 0.271 | 6.586 eV |
| ▸ | S31 | Bg | 0.000 | 6.610 eV |
| ▸ | S32 | Au | 0.000 | 6.619 eV |
| ▸ | S33 | Ag | 0.000 | 6.679 eV |
| ▸ | S34 | Bu | 0.272 | 6.737 eV |
| ▸ | S35 | Au | 0.000 | 6.740 eV |
| ▸ | S36 | Bg | 0.000 | 6.799 eV |
| ▸ | S37 | Ag | 0.000 | 6.806 eV |
| ▸ | S38 | Bu | 0.108 | 6.829 eV |
| ▸ | S39 | Ag | 0.000 | 6.891 eV |
| ▸ | S40 | Bu | 0.084 | 6.894 eV |
| ▸ | S41 | Au | 0.001 | 6.942 eV |
| ▸ | S42 | Bu | 0.128 | 7.016 eV |
| ▸ | S43 | Ag | 0.000 | 7.019 eV |
| ▸ | S44 | Bg | 0.000 | 7.029 eV |
| ▸ | S45 | Au | 0.001 | 7.114 eV |
| ▸ | S46 | Bu | 0.000 | 7.132 eV |
| ▸ | S47 | Bg | 0.000 | 7.137 eV |
| ▸ | S48 | Bu | 0.182 | 7.191 eV |
| ▸ | S49 | Bg | 0.000 | 7.193 eV |
| ▸ | S50 | Au | 0.008 | 7.194 eV |
| ▸ | S51 | Ag | 0.000 | 7.219 eV |
| ▸ | S52 | Bg | 0.000 | 7.255 eV |
| ▸ | S53 | Au | 0.002 | 7.260 eV |
| ▸ | S54 | Au | 0.007 | 7.269 eV |
| ▸ | S55 | Ag | 0.000 | 7.319 eV |
| ▸ | S56 | Bg | 0.000 | 7.356 eV |
| ▸ | S57 | Bg | 0.000 | 7.372 eV |
| ▸ | S58 | Au | 0.008 | 7.383 eV |
| ▸ | S59 | Au | 0.000 | 7.395 eV |
| ▸ | S60 | Bg | 0.000 | 7.398 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -68448.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:28:39
Added 2026-09-14 08:27:58
Legacy ID None
System
Full Name 9,22-Dimethyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.0^{3,14}.0^{4,12}.0^{6,11}.0^{17,25}.0^{19,24}]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
Short Name CID57913358
PubChem CID 57913358
Formula C24H14S4
Mass 430.6 u
Point Group C2h
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1974 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix