TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.019 | 4.324 eV |
| ▸ | S2 | A' | 0.011 | 4.576 eV |
| ▸ | S3 | A' | 0.018 | 4.717 eV |
| ▸ | S4 | A' | 0.061 | 4.879 eV |
| ▸ | S5 | A' | 1.339 | 5.402 eV |
| ▸ | S6 | A' | 1.112 | 5.474 eV |
| ▸ | S7 | A' | 0.015 | 5.588 eV |
| ▸ | S8 | A' | 0.089 | 5.746 eV |
| ▸ | S9 | A' | 0.019 | 5.946 eV |
| ▸ | S10 | A' | 0.022 | 6.357 eV |
| ▸ | S11 | A' | 0.085 | 6.437 eV |
| ▸ | S12 | A' | 0.002 | 6.477 eV |
| ▸ | S13 | A' | 0.055 | 6.619 eV |
| ▸ | S14 | A' | 0.031 | 6.719 eV |
| ▸ | S15 | A" | 0.019 | 6.794 eV |
| ▸ | S16 | A' | 0.301 | 6.842 eV |
| ▸ | S17 | A' | 0.320 | 6.900 eV |
| ▸ | S18 | A' | 0.086 | 7.045 eV |
| ▸ | S19 | A' | 0.142 | 7.127 eV |
| ▸ | S20 | A" | 0.001 | 7.129 eV |
| ▸ | S21 | A" | 0.001 | 7.163 eV |
| ▸ | S22 | A" | 0.000 | 7.203 eV |
| ▸ | S23 | A" | 0.001 | 7.236 eV |
| ▸ | S24 | A' | 0.029 | 7.246 eV |
| ▸ | S25 | A" | 0.000 | 7.248 eV |
| ▸ | S26 | A" | 0.000 | 7.316 eV |
| ▸ | S27 | A' | 0.237 | 7.320 eV |
| ▸ | S28 | A" | 0.001 | 7.328 eV |
| ▸ | S29 | A" | 0.002 | 7.382 eV |
| ▸ | S30 | A' | 0.099 | 7.383 eV |
| ▸ | S31 | A" | 0.002 | 7.394 eV |
| ▸ | S32 | A" | 0.000 | 7.418 eV |
| ▸ | S33 | A' | 0.207 | 7.443 eV |
| ▸ | S34 | A" | 0.003 | 7.522 eV |
| ▸ | S35 | A' | 0.547 | 7.523 eV |
| ▸ | S36 | A" | 0.007 | 7.590 eV |
| ▸ | S37 | A" | 0.000 | 7.675 eV |
| ▸ | S38 | A' | 0.361 | 7.692 eV |
| ▸ | S39 | A" | 0.000 | 7.710 eV |
| ▸ | S40 | A' | 0.322 | 7.842 eV |
| ▸ | S41 | A" | 0.000 | 7.884 eV |
| ▸ | S42 | A" | 0.002 | 7.942 eV |
| ▸ | S43 | A' | 0.283 | 7.980 eV |
| ▸ | S44 | A" | 0.000 | 8.036 eV |
| ▸ | S45 | A" | 0.001 | 8.056 eV |
| ▸ | S46 | A" | 0.000 | 8.068 eV |
| ▸ | S47 | A" | 0.000 | 8.125 eV |
| ▸ | S48 | A" | 0.000 | 8.170 eV |
| ▸ | S49 | A" | 0.001 | 8.185 eV |
| ▸ | S50 | A' | 0.059 | 8.245 eV |
| ▸ | S51 | A" | 0.001 | 8.268 eV |
| ▸ | S52 | A" | 0.000 | 8.302 eV |
| ▸ | S53 | A' | 0.059 | 8.321 eV |
| ▸ | S54 | A" | 0.000 | 8.344 eV |
| ▸ | S55 | A" | 0.000 | 8.376 eV |
| ▸ | S56 | A" | 0.001 | 8.383 eV |
| ▸ | S57 | A' | 0.030 | 8.403 eV |
| ▸ | S58 | A" | 0.000 | 8.497 eV |
| ▸ | S59 | A" | 0.000 | 8.573 eV |
| ▸ | S60 | A" | 0.002 | 8.613 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23035.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:24:07
Added 2026-09-10 20:11:07
Legacy ID None
System
Full Name 6-Methoxy-2-methyltriphenylene
Short Name 6-methoxy-2-methyltriphenylene
PubChem CID 118912123
Formula C20H16O
Mass 272.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1382 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix