TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.004 | 4.226 eV |
| ▸ | S2 | B2 | 0.074 | 4.440 eV |
| ▸ | S3 | A1 | 0.002 | 4.862 eV |
| ▸ | S4 | B2 | 0.076 | 5.013 eV |
| ▸ | S5 | A1 | 0.519 | 5.074 eV |
| ▸ | S6 | A2 | 0.000 | 5.254 eV |
| ▸ | S7 | B2 | 0.039 | 5.438 eV |
| ▸ | S8 | B2 | 0.655 | 5.558 eV |
| ▸ | S9 | A1 | 0.042 | 5.701 eV |
| ▸ | S10 | B2 | 0.047 | 5.857 eV |
| ▸ | S11 | A1 | 0.883 | 5.988 eV |
| ▸ | S12 | B2 | 0.296 | 6.135 eV |
| ▸ | S13 | A1 | 0.283 | 6.174 eV |
| ▸ | S14 | B1 | 0.000 | 6.365 eV |
| ▸ | S15 | B2 | 0.192 | 6.480 eV |
| ▸ | S16 | A1 | 0.049 | 6.557 eV |
| ▸ | S17 | A1 | 0.003 | 6.701 eV |
| ▸ | S18 | B2 | 0.008 | 6.753 eV |
| ▸ | S19 | A1 | 0.107 | 6.982 eV |
| ▸ | S20 | A2 | 0.000 | 7.124 eV |
| ▸ | S21 | B2 | 0.080 | 7.136 eV |
| ▸ | S22 | B1 | 0.000 | 7.142 eV |
| ▸ | S23 | B2 | 0.083 | 7.181 eV |
| ▸ | S24 | A2 | 0.000 | 7.217 eV |
| ▸ | S25 | B1 | 0.003 | 7.298 eV |
| ▸ | S26 | A1 | 0.238 | 7.346 eV |
| ▸ | S27 | B2 | 0.063 | 7.366 eV |
| ▸ | S28 | B1 | 0.001 | 7.377 eV |
| ▸ | S29 | B1 | 0.000 | 7.384 eV |
| ▸ | S30 | A2 | 0.000 | 7.396 eV |
| ▸ | S31 | A2 | 0.000 | 7.401 eV |
| ▸ | S32 | B1 | 0.008 | 7.403 eV |
| ▸ | S33 | B2 | 0.122 | 7.454 eV |
| ▸ | S34 | A1 | 0.304 | 7.459 eV |
| ▸ | S35 | A2 | 0.000 | 7.524 eV |
| ▸ | S36 | B1 | 0.002 | 7.660 eV |
| ▸ | S37 | A1 | 0.131 | 7.700 eV |
| ▸ | S38 | A2 | 0.000 | 7.722 eV |
| ▸ | S39 | B1 | 0.008 | 7.736 eV |
| ▸ | S40 | B2 | 0.014 | 7.758 eV |
| ▸ | S41 | A2 | 0.000 | 7.764 eV |
| ▸ | S42 | B1 | 0.001 | 7.783 eV |
| ▸ | S43 | B2 | 0.429 | 7.814 eV |
| ▸ | S44 | B1 | 0.000 | 7.861 eV |
| ▸ | S45 | A1 | 0.062 | 7.908 eV |
| ▸ | S46 | A2 | 0.000 | 7.938 eV |
| ▸ | S47 | B1 | 0.001 | 7.962 eV |
| ▸ | S48 | A1 | 0.212 | 7.970 eV |
| ▸ | S49 | B1 | 0.000 | 8.036 eV |
| ▸ | S50 | B2 | 0.604 | 8.042 eV |
| ▸ | S51 | A2 | 0.000 | 8.089 eV |
| ▸ | S52 | A2 | 0.000 | 8.138 eV |
| ▸ | S53 | B1 | 0.006 | 8.172 eV |
| ▸ | S54 | A2 | 0.000 | 8.187 eV |
| ▸ | S55 | B1 | 0.000 | 8.261 eV |
| ▸ | S56 | A1 | 0.062 | 8.316 eV |
| ▸ | S57 | A2 | 0.000 | 8.344 eV |
| ▸ | S58 | B1 | 0.000 | 8.368 eV |
| ▸ | S59 | A2 | 0.000 | 8.492 eV |
| ▸ | S60 | B2 | 0.253 | 8.511 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29653.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:09:40
Added 2026-09-10 21:43:08
Legacy ID None
System
Full Name TRIPHENYLENO(4,5-BCD)THIOPHENE
Short Name triphenyleno(4,5-bcd)thiophene
PubChem CID 50219
Formula C18H10S
Mass 258.3 u
Point Group C2v
Orientation zy
Aliases
19-thiapentacyclo[14.2.1.0^{5,18}.0^{6,11}.0^{12,17}]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
Triphenyleno[1,12-bcd]thiophene
Triphenyleno[4,5-bcd]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1760 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix