TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.272 | 3.816 eV |
| ▸ | S2 | Bu | 0.331 | 4.089 eV |
| ▸ | S3 | Ag | 0.000 | 4.478 eV |
| ▸ | S4 | Ag | 0.000 | 5.179 eV |
| ▸ | S5 | Bu | 0.542 | 5.354 eV |
| ▸ | S6 | Ag | 0.000 | 5.522 eV |
| ▸ | S7 | Ag | 0.000 | 5.724 eV |
| ▸ | S8 | Ag | 0.000 | 5.874 eV |
| ▸ | S9 | Ag | 0.000 | 5.923 eV |
| ▸ | S10 | Bu | 1.247 | 5.972 eV |
| ▸ | S11 | Bg | 0.000 | 6.329 eV |
| ▸ | S12 | Au | 0.010 | 6.365 eV |
| ▸ | S13 | Bu | 0.344 | 6.532 eV |
| ▸ | S14 | Au | 0.002 | 6.538 eV |
| ▸ | S15 | Bg | 0.000 | 6.648 eV |
| ▸ | S16 | Ag | 0.000 | 6.710 eV |
| ▸ | S17 | Au | 0.000 | 6.764 eV |
| ▸ | S18 | Ag | 0.000 | 6.811 eV |
| ▸ | S19 | Bg | 0.000 | 6.851 eV |
| ▸ | S20 | Bu | 0.918 | 6.996 eV |
| ▸ | S21 | Au | 0.000 | 6.997 eV |
| ▸ | S22 | Ag | 0.000 | 7.124 eV |
| ▸ | S23 | Au | 0.001 | 7.219 eV |
| ▸ | S24 | Au | 0.000 | 7.382 eV |
| ▸ | S25 | Ag | 0.000 | 7.408 eV |
| ▸ | S26 | Bu | 0.444 | 7.451 eV |
| ▸ | S27 | Bg | 0.000 | 7.463 eV |
| ▸ | S28 | Au | 0.037 | 7.491 eV |
| ▸ | S29 | Bg | 0.000 | 7.537 eV |
| ▸ | S30 | Bu | 1.031 | 7.602 eV |
| ▸ | S31 | Bg | 0.000 | 7.618 eV |
| ▸ | S32 | Au | 0.007 | 7.634 eV |
| ▸ | S33 | Ag | 0.000 | 7.707 eV |
| ▸ | S34 | Bu | 0.226 | 7.751 eV |
| ▸ | S35 | Bg | 0.000 | 7.762 eV |
| ▸ | S36 | Bu | 0.048 | 7.843 eV |
| ▸ | S37 | Au | 0.000 | 7.881 eV |
| ▸ | S38 | Au | 0.001 | 7.903 eV |
| ▸ | S39 | Bg | 0.000 | 7.904 eV |
| ▸ | S40 | Bu | 0.448 | 7.933 eV |
| ▸ | S41 | Au | 0.008 | 8.047 eV |
| ▸ | S42 | Bg | 0.000 | 8.073 eV |
| ▸ | S43 | Bg | 0.000 | 8.152 eV |
| ▸ | S44 | Bg | 0.000 | 8.242 eV |
| ▸ | S45 | Bu | 0.352 | 8.248 eV |
| ▸ | S46 | Au | 0.000 | 8.292 eV |
| ▸ | S47 | Bg | 0.000 | 8.302 eV |
| ▸ | S48 | Bg | 0.000 | 8.348 eV |
| ▸ | S49 | Ag | 0.000 | 8.353 eV |
| ▸ | S50 | Au | 0.011 | 8.355 eV |
| ▸ | S51 | Bg | 0.000 | 8.398 eV |
| ▸ | S52 | Bg | 0.000 | 8.443 eV |
| ▸ | S53 | Au | 0.006 | 8.445 eV |
| ▸ | S54 | Bu | 0.013 | 8.482 eV |
| ▸ | S55 | Ag | 0.000 | 8.488 eV |
| ▸ | S56 | Bu | 0.048 | 8.498 eV |
| ▸ | S57 | Bg | 0.000 | 8.514 eV |
| ▸ | S58 | Au | 0.003 | 8.518 eV |
| ▸ | S59 | Bu | 0.031 | 8.599 eV |
| ▸ | S60 | Au | 0.000 | 8.603 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22976.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:48:00
Added 2026-09-10 19:35:57
Legacy ID None
System
Full Name 1,6-Dimethoxypyrene
Short Name 1,6-dimethoxypyrene
PubChem CID 9543291
Formula C18H14O2
Mass 262.3 u
Point Group C2h
Orientation xy
Aliases Pyrene, 1,6-dimethoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1188 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix