TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 4.155 eV |
| ▸ | S2 | — | 0.040 | 4.328 eV |
| ▸ | S3 | — | 0.107 | 4.644 eV |
| ▸ | S4 | — | 0.004 | 4.708 eV |
| ▸ | S5 | — | 0.107 | 4.749 eV |
| ▸ | S6 | — | 0.610 | 4.919 eV |
| ▸ | S7 | — | 0.069 | 5.052 eV |
| ▸ | S8 | — | 0.078 | 5.212 eV |
| ▸ | S9 | — | 0.552 | 5.267 eV |
| ▸ | S10 | — | 0.343 | 5.321 eV |
| ▸ | S11 | — | 0.271 | 5.407 eV |
| ▸ | S12 | — | 0.145 | 5.520 eV |
| ▸ | S13 | — | 0.009 | 5.562 eV |
| ▸ | S14 | — | 0.012 | 5.610 eV |
| ▸ | S15 | — | 0.006 | 5.640 eV |
| ▸ | S16 | — | 0.021 | 5.689 eV |
| ▸ | S17 | — | 0.013 | 5.896 eV |
| ▸ | S18 | — | 0.003 | 5.928 eV |
| ▸ | S19 | — | 0.049 | 6.053 eV |
| ▸ | S20 | — | 0.018 | 6.143 eV |
| ▸ | S21 | — | 0.240 | 6.166 eV |
| ▸ | S22 | — | 0.198 | 6.183 eV |
| ▸ | S23 | — | 0.047 | 6.223 eV |
| ▸ | S24 | — | 0.071 | 6.228 eV |
| ▸ | S25 | — | 0.008 | 6.281 eV |
| ▸ | S26 | — | 0.007 | 6.314 eV |
| ▸ | S27 | — | 0.060 | 6.348 eV |
| ▸ | S28 | — | 0.087 | 6.449 eV |
| ▸ | S29 | — | 0.040 | 6.463 eV |
| ▸ | S30 | — | 0.086 | 6.476 eV |
| ▸ | S31 | — | 0.013 | 6.522 eV |
| ▸ | S32 | — | 0.047 | 6.543 eV |
| ▸ | S33 | — | 0.220 | 6.564 eV |
| ▸ | S34 | — | 0.089 | 6.669 eV |
| ▸ | S35 | — | 0.165 | 6.692 eV |
| ▸ | S36 | — | 0.008 | 6.737 eV |
| ▸ | S37 | — | 0.028 | 6.745 eV |
| ▸ | S38 | — | 0.140 | 6.774 eV |
| ▸ | S39 | — | 0.039 | 6.813 eV |
| ▸ | S40 | — | 0.094 | 6.856 eV |
| ▸ | S41 | — | 0.137 | 6.873 eV |
| ▸ | S42 | — | 0.049 | 6.897 eV |
| ▸ | S43 | — | 0.042 | 6.932 eV |
| ▸ | S44 | — | 0.069 | 6.942 eV |
| ▸ | S45 | — | 0.028 | 6.973 eV |
| ▸ | S46 | — | 0.021 | 6.997 eV |
| ▸ | S47 | — | 0.036 | 7.034 eV |
| ▸ | S48 | — | 0.069 | 7.036 eV |
| ▸ | S49 | — | 0.006 | 7.059 eV |
| ▸ | S50 | — | 0.141 | 7.079 eV |
| ▸ | S51 | — | 0.193 | 7.098 eV |
| ▸ | S52 | — | 0.047 | 7.110 eV |
| ▸ | S53 | — | 0.040 | 7.132 eV |
| ▸ | S54 | — | 0.215 | 7.169 eV |
| ▸ | S55 | — | 0.037 | 7.205 eV |
| ▸ | S56 | — | 0.117 | 7.233 eV |
| ▸ | S57 | — | 0.127 | 7.253 eV |
| ▸ | S58 | — | 0.425 | 7.274 eV |
| ▸ | S59 | — | 0.128 | 7.288 eV |
| ▸ | S60 | — | 0.048 | 7.300 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33560.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:40:01
Added 2026-09-14 06:50:27
Legacy ID None
System
Full Name 1-(3,5-Dimethylphenyl)-12-phenyltriphenylene
Short Name 1-(3,5-dimethylphenyl)-12-phenyltriphenylene
PubChem CID 1737955
Formula C32H24
Mass 408.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1768 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix