TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.335 | 3.063 eV |
| ▸ | S2 | Ag | 0.000 | 3.430 eV |
| ▸ | S3 | Ag | 0.000 | 3.675 eV |
| ▸ | S4 | Bu | 0.125 | 3.775 eV |
| ▸ | S5 | Bu | 0.453 | 4.128 eV |
| ▸ | S6 | Ag | 0.000 | 4.252 eV |
| ▸ | S7 | Bu | 3.780 | 4.481 eV |
| ▸ | S8 | Bg | 0.000 | 4.557 eV |
| ▸ | S9 | Bu | 0.342 | 4.765 eV |
| ▸ | S10 | Ag | 0.000 | 4.810 eV |
| ▸ | S11 | Bu | 0.496 | 4.955 eV |
| ▸ | S12 | Ag | 0.000 | 5.009 eV |
| ▸ | S13 | Au | 0.000 | 5.072 eV |
| ▸ | S14 | Bu | 0.396 | 5.173 eV |
| ▸ | S15 | Ag | 0.000 | 5.380 eV |
| ▸ | S16 | Ag | 0.000 | 5.440 eV |
| ▸ | S17 | Bu | 0.093 | 5.519 eV |
| ▸ | S18 | Ag | 0.000 | 5.592 eV |
| ▸ | S19 | Ag | 0.000 | 5.657 eV |
| ▸ | S20 | Bu | 0.008 | 5.663 eV |
| ▸ | S21 | Ag | 0.000 | 5.735 eV |
| ▸ | S22 | Ag | 0.000 | 5.748 eV |
| ▸ | S23 | Bu | 1.594 | 5.802 eV |
| ▸ | S24 | Au | 0.000 | 5.871 eV |
| ▸ | S25 | Bg | 0.000 | 5.909 eV |
| ▸ | S26 | Bu | 0.322 | 6.017 eV |
| ▸ | S27 | Ag | 0.000 | 6.032 eV |
| ▸ | S28 | Bu | 0.099 | 6.080 eV |
| ▸ | S29 | Bu | 0.159 | 6.165 eV |
| ▸ | S30 | Ag | 0.000 | 6.275 eV |
| ▸ | S31 | Bg | 0.000 | 6.290 eV |
| ▸ | S32 | Ag | 0.000 | 6.320 eV |
| ▸ | S33 | Bu | 0.049 | 6.357 eV |
| ▸ | S34 | Bu | 0.116 | 6.371 eV |
| ▸ | S35 | Bg | 0.000 | 6.425 eV |
| ▸ | S36 | Au | 0.000 | 6.433 eV |
| ▸ | S37 | Bg | 0.000 | 6.451 eV |
| ▸ | S38 | Bu | 0.034 | 6.479 eV |
| ▸ | S39 | Au | 0.000 | 6.528 eV |
| ▸ | S40 | Bu | 0.052 | 6.611 eV |
| ▸ | S41 | Au | 0.001 | 6.636 eV |
| ▸ | S42 | Bg | 0.000 | 6.648 eV |
| ▸ | S43 | Ag | 0.000 | 6.680 eV |
| ▸ | S44 | Bu | 0.039 | 6.704 eV |
| ▸ | S45 | Au | 0.005 | 6.715 eV |
| ▸ | S46 | Ag | 0.000 | 6.720 eV |
| ▸ | S47 | Bg | 0.000 | 6.733 eV |
| ▸ | S48 | Bu | 0.207 | 6.737 eV |
| ▸ | S49 | Au | 0.003 | 6.787 eV |
| ▸ | S50 | Ag | 0.000 | 6.811 eV |
| ▸ | S51 | Bg | 0.000 | 6.811 eV |
| ▸ | S52 | Au | 0.000 | 6.822 eV |
| ▸ | S53 | Bg | 0.000 | 6.835 eV |
| ▸ | S54 | Ag | 0.000 | 6.865 eV |
| ▸ | S55 | Bu | 0.068 | 6.896 eV |
| ▸ | S56 | Au | 0.000 | 6.949 eV |
| ▸ | S57 | Bg | 0.000 | 6.952 eV |
| ▸ | S58 | Ag | 0.000 | 6.979 eV |
| ▸ | S59 | Ag | 0.000 | 7.006 eV |
| ▸ | S60 | Au | 0.001 | 7.047 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53029.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:54:46
Added 2026-09-14 08:18:43
Legacy ID None
System
Full Name 16,32-Dithiaoctacyclo[15.15.0.0^{2,15}.0^{4,13}.0^{6,11}.0^{18,31}.0^{20,29}.0^{22,27}]dotriaconta-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28,30-pentadecaene
Short Name CID53308489
PubChem CID 53308489
Formula C30H16S2
Mass 440.6 u
Point Group C2h
Orientation xy
Aliases DATT
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 |
|---|---|---|---|---|---|---|---|
| 1955 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix