TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 4.295 eV |
| ▸ | S2 | — | 0.022 | 4.520 eV |
| ▸ | S3 | — | 0.025 | 4.764 eV |
| ▸ | S4 | — | 0.005 | 4.843 eV |
| ▸ | S5 | — | 1.054 | 5.019 eV |
| ▸ | S6 | — | 0.219 | 5.153 eV |
| ▸ | S7 | — | 0.092 | 5.309 eV |
| ▸ | S8 | — | 0.859 | 5.362 eV |
| ▸ | S9 | — | 0.188 | 5.415 eV |
| ▸ | S10 | — | 0.228 | 5.553 eV |
| ▸ | S11 | — | 0.064 | 5.729 eV |
| ▸ | S12 | — | 0.044 | 5.857 eV |
| ▸ | S13 | — | 0.019 | 5.902 eV |
| ▸ | S14 | — | 0.012 | 5.953 eV |
| ▸ | S15 | — | 0.025 | 5.997 eV |
| ▸ | S16 | — | 0.054 | 6.045 eV |
| ▸ | S17 | — | 0.014 | 6.144 eV |
| ▸ | S18 | — | 0.033 | 6.211 eV |
| ▸ | S19 | — | 0.039 | 6.267 eV |
| ▸ | S20 | — | 0.059 | 6.282 eV |
| ▸ | S21 | — | 0.080 | 6.332 eV |
| ▸ | S22 | — | 0.056 | 6.342 eV |
| ▸ | S23 | — | 0.027 | 6.392 eV |
| ▸ | S24 | — | 0.003 | 6.418 eV |
| ▸ | S25 | — | 0.004 | 6.456 eV |
| ▸ | S26 | — | 0.001 | 6.500 eV |
| ▸ | S27 | — | 0.073 | 6.513 eV |
| ▸ | S28 | — | 0.072 | 6.568 eV |
| ▸ | S29 | — | 0.045 | 6.583 eV |
| ▸ | S30 | — | 0.056 | 6.647 eV |
| ▸ | S31 | — | 0.046 | 6.686 eV |
| ▸ | S32 | — | 0.211 | 6.708 eV |
| ▸ | S33 | — | 0.220 | 6.728 eV |
| ▸ | S34 | — | 0.123 | 6.741 eV |
| ▸ | S35 | — | 0.053 | 6.794 eV |
| ▸ | S36 | — | 0.009 | 6.836 eV |
| ▸ | S37 | — | 0.404 | 6.901 eV |
| ▸ | S38 | — | 0.034 | 6.922 eV |
| ▸ | S39 | — | 0.065 | 6.968 eV |
| ▸ | S40 | — | 0.064 | 7.029 eV |
| ▸ | S41 | — | 0.160 | 7.063 eV |
| ▸ | S42 | — | 0.016 | 7.084 eV |
| ▸ | S43 | — | 0.037 | 7.110 eV |
| ▸ | S44 | — | 0.062 | 7.162 eV |
| ▸ | S45 | — | 0.082 | 7.163 eV |
| ▸ | S46 | — | 0.031 | 7.185 eV |
| ▸ | S47 | — | 0.092 | 7.202 eV |
| ▸ | S48 | — | 0.040 | 7.237 eV |
| ▸ | S49 | — | 0.033 | 7.258 eV |
| ▸ | S50 | — | 0.153 | 7.271 eV |
| ▸ | S51 | — | 0.249 | 7.290 eV |
| ▸ | S52 | — | 0.099 | 7.292 eV |
| ▸ | S53 | — | 0.007 | 7.324 eV |
| ▸ | S54 | — | 0.027 | 7.338 eV |
| ▸ | S55 | — | 0.049 | 7.354 eV |
| ▸ | S56 | — | 0.052 | 7.388 eV |
| ▸ | S57 | — | 0.140 | 7.395 eV |
| ▸ | S58 | — | 0.029 | 7.409 eV |
| ▸ | S59 | — | 0.064 | 7.417 eV |
| ▸ | S60 | — | 0.041 | 7.424 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:01:54
Added 2026-09-14 09:02:15
Legacy ID None
System
Full Name 1,2-Diphenyltriphenylene
Short Name diphenyl-triphenylene
PubChem CID 12757621
Formula C30H20
Mass 380.5 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 |
|---|---|---|---|---|---|---|---|
| 2047 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix