TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.064 | 4.225 eV |
| ▸ | S2 | A' | 0.008 | 4.436 eV |
| ▸ | S3 | A' | 0.063 | 4.626 eV |
| ▸ | S4 | A' | 0.083 | 4.877 eV |
| ▸ | S5 | A' | 1.435 | 5.355 eV |
| ▸ | S6 | A' | 0.649 | 5.521 eV |
| ▸ | S7 | A' | 0.110 | 5.599 eV |
| ▸ | S8 | A' | 0.074 | 5.745 eV |
| ▸ | S9 | A' | 0.052 | 5.914 eV |
| ▸ | S10 | A' | 0.174 | 6.211 eV |
| ▸ | S11 | A' | 0.217 | 6.258 eV |
| ▸ | S12 | A' | 0.112 | 6.392 eV |
| ▸ | S13 | A' | 0.017 | 6.519 eV |
| ▸ | S14 | A' | 0.084 | 6.550 eV |
| ▸ | S15 | A' | 0.195 | 6.618 eV |
| ▸ | S16 | A" | 0.019 | 6.683 eV |
| ▸ | S17 | A" | 0.006 | 6.718 eV |
| ▸ | S18 | A' | 0.460 | 6.949 eV |
| ▸ | S19 | A' | 0.009 | 6.992 eV |
| ▸ | S20 | A" | 0.008 | 6.998 eV |
| ▸ | S21 | A" | 0.001 | 7.154 eV |
| ▸ | S22 | A' | 0.002 | 7.212 eV |
| ▸ | S23 | A" | 0.004 | 7.215 eV |
| ▸ | S24 | A" | 0.000 | 7.264 eV |
| ▸ | S25 | A' | 0.078 | 7.274 eV |
| ▸ | S26 | A" | 0.005 | 7.290 eV |
| ▸ | S27 | A' | 0.225 | 7.316 eV |
| ▸ | S28 | A" | 0.001 | 7.343 eV |
| ▸ | S29 | A' | 0.059 | 7.353 eV |
| ▸ | S30 | A" | 0.000 | 7.383 eV |
| ▸ | S31 | A" | 0.002 | 7.430 eV |
| ▸ | S32 | A" | 0.001 | 7.433 eV |
| ▸ | S33 | A' | 0.071 | 7.471 eV |
| ▸ | S34 | A" | 0.000 | 7.518 eV |
| ▸ | S35 | A' | 0.810 | 7.525 eV |
| ▸ | S36 | A" | 0.004 | 7.526 eV |
| ▸ | S37 | A" | 0.002 | 7.532 eV |
| ▸ | S38 | A' | 0.295 | 7.732 eV |
| ▸ | S39 | A" | 0.000 | 7.761 eV |
| ▸ | S40 | A" | 0.002 | 7.854 eV |
| ▸ | S41 | A" | 0.000 | 7.878 eV |
| ▸ | S42 | A' | 0.030 | 7.932 eV |
| ▸ | S43 | A' | 0.143 | 7.953 eV |
| ▸ | S44 | A" | 0.002 | 7.987 eV |
| ▸ | S45 | A" | 0.000 | 8.024 eV |
| ▸ | S46 | A" | 0.001 | 8.088 eV |
| ▸ | S47 | A" | 0.000 | 8.104 eV |
| ▸ | S48 | A" | 0.000 | 8.110 eV |
| ▸ | S49 | A' | 0.114 | 8.113 eV |
| ▸ | S50 | A" | 0.003 | 8.135 eV |
| ▸ | S51 | A' | 0.297 | 8.159 eV |
| ▸ | S52 | A" | 0.000 | 8.198 eV |
| ▸ | S53 | A' | 0.101 | 8.211 eV |
| ▸ | S54 | A" | 0.000 | 8.231 eV |
| ▸ | S55 | A' | 0.027 | 8.282 eV |
| ▸ | S56 | A" | 0.000 | 8.286 eV |
| ▸ | S57 | A" | 0.000 | 8.402 eV |
| ▸ | S58 | A" | 0.001 | 8.438 eV |
| ▸ | S59 | A" | 0.000 | 8.475 eV |
| ▸ | S60 | A" | 0.002 | 8.499 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25082.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:50:17
Legacy ID None
System
Full Name 2,7-Dimethoxytriphenylene
Short Name 2,7-dimethoxytriphenylene
Formula C20H16O2
Mass 288.3 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 |
|---|---|---|---|---|---|---|---|
| 1268 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix