TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 4.338 eV |
| ▸ | S2 | — | 0.000 | 4.590 eV |
| ▸ | S3 | — | 0.011 | 4.860 eV |
| ▸ | S4 | — | 0.014 | 4.912 eV |
| ▸ | S5 | — | 1.184 | 5.390 eV |
| ▸ | S6 | — | 1.137 | 5.457 eV |
| ▸ | S7 | — | 0.049 | 5.613 eV |
| ▸ | S8 | — | 0.070 | 5.654 eV |
| ▸ | S9 | — | 0.029 | 5.983 eV |
| ▸ | S10 | — | 0.044 | 6.330 eV |
| ▸ | S11 | — | 0.010 | 6.382 eV |
| ▸ | S12 | — | 0.007 | 6.476 eV |
| ▸ | S13 | — | 0.066 | 6.710 eV |
| ▸ | S14 | — | 0.103 | 6.738 eV |
| ▸ | S15 | — | 0.067 | 6.758 eV |
| ▸ | S16 | — | 0.093 | 6.943 eV |
| ▸ | S17 | — | 0.304 | 7.018 eV |
| ▸ | S18 | — | 0.038 | 7.086 eV |
| ▸ | S19 | — | 0.074 | 7.112 eV |
| ▸ | S20 | — | 0.036 | 7.136 eV |
| ▸ | S21 | — | 0.073 | 7.181 eV |
| ▸ | S22 | — | 0.007 | 7.204 eV |
| ▸ | S23 | — | 0.165 | 7.236 eV |
| ▸ | S24 | — | 0.184 | 7.271 eV |
| ▸ | S25 | — | 0.084 | 7.285 eV |
| ▸ | S26 | — | 0.106 | 7.301 eV |
| ▸ | S27 | — | 0.106 | 7.322 eV |
| ▸ | S28 | — | 0.122 | 7.342 eV |
| ▸ | S29 | — | 0.106 | 7.381 eV |
| ▸ | S30 | — | 0.051 | 7.407 eV |
| ▸ | S31 | — | 0.013 | 7.446 eV |
| ▸ | S32 | — | 0.018 | 7.450 eV |
| ▸ | S33 | — | 0.004 | 7.482 eV |
| ▸ | S34 | — | 0.051 | 7.510 eV |
| ▸ | S35 | — | 0.026 | 7.558 eV |
| ▸ | S36 | — | 0.287 | 7.636 eV |
| ▸ | S37 | — | 0.051 | 7.705 eV |
| ▸ | S38 | — | 0.055 | 7.777 eV |
| ▸ | S39 | — | 0.128 | 7.796 eV |
| ▸ | S40 | — | 0.394 | 7.853 eV |
| ▸ | S41 | — | 0.015 | 7.891 eV |
| ▸ | S42 | — | 0.055 | 7.955 eV |
| ▸ | S43 | — | 0.018 | 7.976 eV |
| ▸ | S44 | — | 0.012 | 8.010 eV |
| ▸ | S45 | — | 0.039 | 8.063 eV |
| ▸ | S46 | — | 0.010 | 8.104 eV |
| ▸ | S47 | — | 0.006 | 8.137 eV |
| ▸ | S48 | — | 0.006 | 8.172 eV |
| ▸ | S49 | — | 0.096 | 8.219 eV |
| ▸ | S50 | — | 0.010 | 8.225 eV |
| ▸ | S51 | — | 0.001 | 8.245 eV |
| ▸ | S52 | — | 0.029 | 8.305 eV |
| ▸ | S53 | — | 0.001 | 8.326 eV |
| ▸ | S54 | — | 0.014 | 8.332 eV |
| ▸ | S55 | — | 0.078 | 8.385 eV |
| ▸ | S56 | — | 0.000 | 8.426 eV |
| ▸ | S57 | — | 0.021 | 8.529 eV |
| ▸ | S58 | — | 0.009 | 8.557 eV |
| ▸ | S59 | — | 0.001 | 8.569 eV |
| ▸ | S60 | — | 0.002 | 8.593 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20988.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:40:10
Added 2026-09-10 19:34:42
Legacy ID None
System
Full Name 1,3-Dimethyltriphenylene
Short Name 1,3-dimethyltriphenylene
PubChem CID 176899
Formula C20H16
Mass 256.3 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 |
|---|---|---|---|---|---|---|---|
| 1181 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix