TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 4.251 eV |
| ▸ | S2 | — | 0.032 | 4.477 eV |
| ▸ | S3 | — | 0.034 | 4.752 eV |
| ▸ | S4 | — | 0.006 | 4.805 eV |
| ▸ | S5 | — | 0.277 | 4.986 eV |
| ▸ | S6 | — | 0.207 | 5.210 eV |
| ▸ | S7 | — | 0.512 | 5.354 eV |
| ▸ | S8 | — | 0.359 | 5.436 eV |
| ▸ | S9 | — | 0.468 | 5.603 eV |
| ▸ | S10 | — | 0.235 | 5.671 eV |
| ▸ | S11 | — | 0.031 | 6.088 eV |
| ▸ | S12 | — | 0.021 | 6.154 eV |
| ▸ | S13 | — | 0.091 | 6.301 eV |
| ▸ | S14 | — | 0.089 | 6.382 eV |
| ▸ | S15 | — | 0.096 | 6.510 eV |
| ▸ | S16 | — | 0.158 | 6.519 eV |
| ▸ | S17 | — | 0.000 | 6.711 eV |
| ▸ | S18 | — | 0.010 | 6.727 eV |
| ▸ | S19 | — | 0.067 | 6.807 eV |
| ▸ | S20 | — | 0.118 | 6.899 eV |
| ▸ | S21 | — | 0.053 | 6.978 eV |
| ▸ | S22 | — | 0.101 | 6.998 eV |
| ▸ | S23 | — | 0.293 | 7.049 eV |
| ▸ | S24 | — | 0.084 | 7.089 eV |
| ▸ | S25 | — | 0.025 | 7.144 eV |
| ▸ | S26 | — | 0.021 | 7.172 eV |
| ▸ | S27 | — | 0.326 | 7.182 eV |
| ▸ | S28 | — | 0.024 | 7.230 eV |
| ▸ | S29 | — | 0.046 | 7.270 eV |
| ▸ | S30 | — | 0.016 | 7.316 eV |
| ▸ | S31 | — | 0.078 | 7.346 eV |
| ▸ | S32 | — | 0.023 | 7.372 eV |
| ▸ | S33 | — | 0.079 | 7.414 eV |
| ▸ | S34 | — | 0.013 | 7.436 eV |
| ▸ | S35 | — | 0.043 | 7.454 eV |
| ▸ | S36 | — | 0.192 | 7.483 eV |
| ▸ | S37 | — | 0.102 | 7.519 eV |
| ▸ | S38 | — | 0.011 | 7.536 eV |
| ▸ | S39 | — | 0.145 | 7.571 eV |
| ▸ | S40 | — | 0.022 | 7.594 eV |
| ▸ | S41 | — | 0.006 | 7.673 eV |
| ▸ | S42 | — | 0.019 | 7.700 eV |
| ▸ | S43 | — | 0.007 | 7.746 eV |
| ▸ | S44 | — | 0.108 | 7.813 eV |
| ▸ | S45 | — | 0.096 | 7.829 eV |
| ▸ | S46 | — | 0.057 | 7.905 eV |
| ▸ | S47 | — | 0.187 | 7.955 eV |
| ▸ | S48 | — | 0.077 | 7.974 eV |
| ▸ | S49 | — | 0.100 | 8.018 eV |
| ▸ | S50 | — | 0.105 | 8.047 eV |
| ▸ | S51 | — | 0.030 | 8.061 eV |
| ▸ | S52 | — | 0.025 | 8.108 eV |
| ▸ | S53 | — | 0.023 | 8.148 eV |
| ▸ | S54 | — | 0.013 | 8.153 eV |
| ▸ | S55 | — | 0.025 | 8.206 eV |
| ▸ | S56 | — | 0.018 | 8.217 eV |
| ▸ | S57 | — | 0.049 | 8.267 eV |
| ▸ | S58 | — | 0.054 | 8.319 eV |
| ▸ | S59 | — | 0.001 | 8.340 eV |
| ▸ | S60 | — | 0.016 | 8.360 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29685.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:21:42
Added 2026-09-10 21:41:42
Legacy ID None
System
Full Name Triphenylene-1-thiol
Short Name triphenylene-1-thiol
PubChem CID 20224058
Formula C18H12S
Mass 260.4 u
Point Group C1
Orientation xy
Aliases Triphenylene thiol
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 |
|---|---|---|---|---|---|---|---|
| 1753 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix