TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.002 | 4.332 eV |
| ▸ | S2 | A" | 0.035 | 4.555 eV |
| ▸ | S3 | A" | 0.007 | 4.878 eV |
| ▸ | S4 | A' | 0.041 | 4.990 eV |
| ▸ | S5 | A" | 0.918 | 5.410 eV |
| ▸ | S6 | A' | 1.165 | 5.438 eV |
| ▸ | S7 | A" | 0.083 | 5.547 eV |
| ▸ | S8 | A' | 0.016 | 5.671 eV |
| ▸ | S9 | A" | 0.032 | 6.059 eV |
| ▸ | S10 | A" | 0.038 | 6.261 eV |
| ▸ | S11 | A' | 0.026 | 6.283 eV |
| ▸ | S12 | A' | 0.001 | 6.412 eV |
| ▸ | S13 | A" | 0.090 | 6.504 eV |
| ▸ | S14 | A' | 0.133 | 6.703 eV |
| ▸ | S15 | A" | 0.000 | 6.752 eV |
| ▸ | S16 | A" | 0.362 | 6.890 eV |
| ▸ | S17 | A' | 0.046 | 6.975 eV |
| ▸ | S18 | A" | 0.008 | 7.026 eV |
| ▸ | S19 | A" | 0.005 | 7.051 eV |
| ▸ | S20 | A" | 0.043 | 7.131 eV |
| ▸ | S21 | A' | 0.057 | 7.140 eV |
| ▸ | S22 | A' | 0.074 | 7.157 eV |
| ▸ | S23 | A" | 0.135 | 7.189 eV |
| ▸ | S24 | A' | 0.116 | 7.215 eV |
| ▸ | S25 | A" | 0.339 | 7.223 eV |
| ▸ | S26 | A" | 0.111 | 7.311 eV |
| ▸ | S27 | A' | 0.023 | 7.312 eV |
| ▸ | S28 | A' | 0.139 | 7.328 eV |
| ▸ | S29 | A' | 0.004 | 7.382 eV |
| ▸ | S30 | A" | 0.014 | 7.439 eV |
| ▸ | S31 | A" | 0.051 | 7.464 eV |
| ▸ | S32 | A" | 0.091 | 7.513 eV |
| ▸ | S33 | A' | 0.004 | 7.527 eV |
| ▸ | S34 | A' | 0.018 | 7.594 eV |
| ▸ | S35 | A" | 0.005 | 7.602 eV |
| ▸ | S36 | A' | 0.004 | 7.608 eV |
| ▸ | S37 | A' | 0.029 | 7.666 eV |
| ▸ | S38 | A' | 0.076 | 7.722 eV |
| ▸ | S39 | A" | 0.307 | 7.728 eV |
| ▸ | S40 | A' | 0.232 | 7.792 eV |
| ▸ | S41 | A' | 0.005 | 7.843 eV |
| ▸ | S42 | A" | 0.025 | 7.865 eV |
| ▸ | S43 | A' | 0.042 | 7.881 eV |
| ▸ | S44 | A" | 0.072 | 7.890 eV |
| ▸ | S45 | A" | 0.001 | 7.979 eV |
| ▸ | S46 | A" | 0.124 | 8.024 eV |
| ▸ | S47 | A' | 0.073 | 8.059 eV |
| ▸ | S48 | A" | 0.004 | 8.155 eV |
| ▸ | S49 | A' | 0.064 | 8.159 eV |
| ▸ | S50 | A" | 0.000 | 8.185 eV |
| ▸ | S51 | A' | 0.001 | 8.258 eV |
| ▸ | S52 | A" | 0.016 | 8.291 eV |
| ▸ | S53 | A' | 0.010 | 8.306 eV |
| ▸ | S54 | A' | 0.005 | 8.344 eV |
| ▸ | S55 | A" | 0.000 | 8.400 eV |
| ▸ | S56 | A' | 0.143 | 8.415 eV |
| ▸ | S57 | A' | 0.007 | 8.476 eV |
| ▸ | S58 | A' | 0.042 | 8.549 eV |
| ▸ | S59 | A" | 0.016 | 8.550 eV |
| ▸ | S60 | A' | 0.198 | 8.629 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20987.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:05:14
Added 2026-09-10 19:35:39
Legacy ID None
System
Full Name 1,4-Dimethyltriphenylene
Short Name 1,4-dimethyltriphenylene
PubChem CID 11780133
Formula C20H16
Mass 256.3 u
Point Group Cs
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1186 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix