TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.022 | 4.298 eV |
| ▸ | S2 | B1 | 0.045 | 4.524 eV |
| ▸ | S3 | A1 | 0.040 | 4.627 eV |
| ▸ | S4 | B1 | 0.088 | 4.916 eV |
| ▸ | S5 | A1 | 1.276 | 5.346 eV |
| ▸ | S6 | B1 | 1.073 | 5.449 eV |
| ▸ | S7 | A1 | 0.051 | 5.578 eV |
| ▸ | S8 | B1 | 0.009 | 5.695 eV |
| ▸ | S9 | B1 | 0.005 | 5.950 eV |
| ▸ | S10 | A1 | 0.076 | 6.237 eV |
| ▸ | S11 | B1 | 0.004 | 6.372 eV |
| ▸ | S12 | A1 | 0.097 | 6.424 eV |
| ▸ | S13 | B1 | 0.122 | 6.472 eV |
| ▸ | S14 | B2 | 0.021 | 6.625 eV |
| ▸ | S15 | A2 | 0.000 | 6.656 eV |
| ▸ | S16 | A1 | 0.412 | 6.730 eV |
| ▸ | S17 | B1 | 0.116 | 6.739 eV |
| ▸ | S18 | B2 | 0.011 | 6.742 eV |
| ▸ | S19 | A1 | 0.008 | 6.841 eV |
| ▸ | S20 | B1 | 0.001 | 6.992 eV |
| ▸ | S21 | A2 | 0.000 | 7.098 eV |
| ▸ | S22 | B2 | 0.013 | 7.114 eV |
| ▸ | S23 | A1 | 0.013 | 7.156 eV |
| ▸ | S24 | B1 | 0.478 | 7.212 eV |
| ▸ | S25 | A2 | 0.000 | 7.237 eV |
| ▸ | S26 | B2 | 0.000 | 7.302 eV |
| ▸ | S27 | B1 | 0.085 | 7.309 eV |
| ▸ | S28 | A2 | 0.000 | 7.339 eV |
| ▸ | S29 | B2 | 0.003 | 7.360 eV |
| ▸ | S30 | A2 | 0.000 | 7.381 eV |
| ▸ | S31 | B1 | 0.000 | 7.386 eV |
| ▸ | S32 | B2 | 0.000 | 7.405 eV |
| ▸ | S33 | A2 | 0.000 | 7.419 eV |
| ▸ | S34 | A1 | 0.056 | 7.453 eV |
| ▸ | S35 | B2 | 0.000 | 7.541 eV |
| ▸ | S36 | A1 | 0.405 | 7.566 eV |
| ▸ | S37 | A2 | 0.000 | 7.568 eV |
| ▸ | S38 | A2 | 0.000 | 7.634 eV |
| ▸ | S39 | B2 | 0.000 | 7.649 eV |
| ▸ | S40 | B1 | 0.701 | 7.717 eV |
| ▸ | S41 | A1 | 0.262 | 7.739 eV |
| ▸ | S42 | A2 | 0.000 | 7.777 eV |
| ▸ | S43 | B2 | 0.001 | 7.995 eV |
| ▸ | S44 | A2 | 0.000 | 8.018 eV |
| ▸ | S45 | A1 | 0.190 | 8.024 eV |
| ▸ | S46 | B2 | 0.000 | 8.115 eV |
| ▸ | S47 | B2 | 0.000 | 8.120 eV |
| ▸ | S48 | A2 | 0.000 | 8.184 eV |
| ▸ | S49 | B2 | 0.000 | 8.218 eV |
| ▸ | S50 | B2 | 0.000 | 8.222 eV |
| ▸ | S51 | B1 | 0.053 | 8.229 eV |
| ▸ | S52 | A2 | 0.000 | 8.255 eV |
| ▸ | S53 | A2 | 0.000 | 8.297 eV |
| ▸ | S54 | A1 | 0.125 | 8.360 eV |
| ▸ | S55 | A1 | 0.000 | 8.390 eV |
| ▸ | S56 | B2 | 0.006 | 8.395 eV |
| ▸ | S57 | A2 | 0.000 | 8.409 eV |
| ▸ | S58 | A2 | 0.000 | 8.492 eV |
| ▸ | S59 | B2 | 0.001 | 8.498 eV |
| ▸ | S60 | B1 | 0.078 | 8.509 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25082.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:12:33
Added 2026-09-10 19:48:04
Legacy ID None
System
Full Name 2,3-Dimethoxytriphenylene
Short Name 2,3-dimethoxytriphenylene
PubChem CID 13614370
Formula C20H16O2
Mass 288.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1256 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix