TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.492 eV |
| ▸ | S2 | A' | 0.035 | 3.717 eV |
| ▸ | S3 | A' | 0.677 | 4.490 eV |
| ▸ | S4 | A' | 0.313 | 4.523 eV |
| ▸ | S5 | A' | 0.762 | 4.576 eV |
| ▸ | S6 | A' | 0.602 | 4.610 eV |
| ▸ | S7 | A' | 0.241 | 4.655 eV |
| ▸ | S8 | A' | 0.065 | 4.876 eV |
| ▸ | S9 | A' | 0.056 | 4.967 eV |
| ▸ | S10 | A' | 0.045 | 5.025 eV |
| ▸ | S11 | A' | 0.000 | 5.149 eV |
| ▸ | S12 | A' | 0.066 | 5.227 eV |
| ▸ | S13 | A' | 0.026 | 5.326 eV |
| ▸ | S14 | A' | 0.054 | 5.375 eV |
| ▸ | S15 | A' | 0.032 | 5.426 eV |
| ▸ | S16 | A' | 0.040 | 5.532 eV |
| ▸ | S17 | A' | 0.076 | 5.658 eV |
| ▸ | S18 | A' | 0.015 | 5.766 eV |
| ▸ | S19 | A" | 0.000 | 5.845 eV |
| ▸ | S20 | A' | 0.043 | 5.886 eV |
| ▸ | S21 | A' | 0.006 | 5.902 eV |
| ▸ | S22 | A' | 0.053 | 5.980 eV |
| ▸ | S23 | A" | 0.000 | 5.991 eV |
| ▸ | S24 | A' | 0.225 | 6.043 eV |
| ▸ | S25 | A' | 0.078 | 6.097 eV |
| ▸ | S26 | A' | 0.016 | 6.120 eV |
| ▸ | S27 | A" | 0.000 | 6.167 eV |
| ▸ | S28 | A' | 0.034 | 6.190 eV |
| ▸ | S29 | A' | 0.010 | 6.230 eV |
| ▸ | S30 | A' | 0.017 | 6.262 eV |
| ▸ | S31 | A" | 0.000 | 6.307 eV |
| ▸ | S32 | A' | 0.003 | 6.456 eV |
| ▸ | S33 | A' | 0.755 | 6.556 eV |
| ▸ | S34 | A' | 0.082 | 6.575 eV |
| ▸ | S35 | A' | 0.045 | 6.611 eV |
| ▸ | S36 | A' | 0.468 | 6.669 eV |
| ▸ | S37 | A' | 0.283 | 6.696 eV |
| ▸ | S38 | A' | 0.447 | 6.750 eV |
| ▸ | S39 | A" | 0.000 | 6.785 eV |
| ▸ | S40 | A' | 0.171 | 6.816 eV |
| ▸ | S41 | A" | 0.000 | 6.863 eV |
| ▸ | S42 | A' | 0.389 | 6.879 eV |
| ▸ | S43 | A" | 0.000 | 6.915 eV |
| ▸ | S44 | A' | 0.189 | 6.922 eV |
| ▸ | S45 | A' | 0.015 | 6.954 eV |
| ▸ | S46 | A' | 0.204 | 6.975 eV |
| ▸ | S47 | A" | 0.001 | 6.976 eV |
| ▸ | S48 | A' | 0.026 | 6.998 eV |
| ▸ | S49 | A" | 0.000 | 7.000 eV |
| ▸ | S50 | A" | 0.000 | 7.041 eV |
| ▸ | S51 | A' | 0.612 | 7.045 eV |
| ▸ | S52 | A" | 0.000 | 7.100 eV |
| ▸ | S53 | A' | 0.160 | 7.113 eV |
| ▸ | S54 | A' | 0.059 | 7.182 eV |
| ▸ | S55 | A' | 0.093 | 7.236 eV |
| ▸ | S56 | A" | 0.003 | 7.245 eV |
| ▸ | S57 | A' | 0.081 | 7.249 eV |
| ▸ | S58 | A" | 0.000 | 7.282 eV |
| ▸ | S59 | A" | 0.000 | 7.331 eV |
| ▸ | S60 | A" | 0.003 | 7.354 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50891.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:19:49
Added 2026-09-14 09:03:11
Legacy ID None
System
Full Name 3,9-Dithianonacyclo[20.6.2.0^{2,6}.0^{7,27}.0^{8,12}.0^{13,26}.0^{16,25}.0^{19,24}.0^{23,28}]triaconta-1(28),2(6),4,7,10,12,14,16(25),17,19(24),20,22,26,29-tetradecaene
Short Name dithienocoronene
PubChem CID 129826424
Formula C28H12S2
Mass 412.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2049 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix