TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Au | 0.595 | 2.666 eV |
| ▸ | S2 | Ag | 0.000 | 3.491 eV |
| ▸ | S3 | Ag | 0.000 | 3.682 eV |
| ▸ | S4 | Ag | 0.000 | 3.815 eV |
| ▸ | S5 | Au | 0.000 | 3.859 eV |
| ▸ | S6 | Ag | 0.000 | 4.125 eV |
| ▸ | S7 | Ag | 0.000 | 4.472 eV |
| ▸ | S8 | Au | 0.023 | 4.662 eV |
| ▸ | S9 | Ag | 0.000 | 4.758 eV |
| ▸ | S10 | Au | 0.060 | 4.804 eV |
| ▸ | S11 | Au | 1.030 | 5.051 eV |
| ▸ | S12 | Au | 0.060 | 5.306 eV |
| ▸ | S13 | Au | 0.273 | 5.352 eV |
| ▸ | S14 | Ag | 0.000 | 5.363 eV |
| ▸ | S15 | Ag | 0.000 | 5.416 eV |
| ▸ | S16 | Au | 0.094 | 5.556 eV |
| ▸ | S17 | Ag | 0.000 | 5.597 eV |
| ▸ | S18 | Au | 0.724 | 5.769 eV |
| ▸ | S19 | Ag | 0.000 | 5.899 eV |
| ▸ | S20 | Au | 0.318 | 6.002 eV |
| ▸ | S21 | Ag | 0.000 | 6.030 eV |
| ▸ | S22 | Ag | 0.000 | 6.110 eV |
| ▸ | S23 | Au | 1.524 | 6.182 eV |
| ▸ | S24 | Au | 0.007 | 6.197 eV |
| ▸ | S25 | Ag | 0.000 | 6.203 eV |
| ▸ | S26 | Ag | 0.000 | 6.242 eV |
| ▸ | S27 | Au | 0.122 | 6.276 eV |
| ▸ | S28 | Ag | 0.000 | 6.286 eV |
| ▸ | S29 | Ag | 0.000 | 6.361 eV |
| ▸ | S30 | Au | 0.423 | 6.368 eV |
| ▸ | S31 | Au | 0.191 | 6.391 eV |
| ▸ | S32 | Au | 0.350 | 6.413 eV |
| ▸ | S33 | Ag | 0.000 | 6.423 eV |
| ▸ | S34 | Au | 0.021 | 6.510 eV |
| ▸ | S35 | Ag | 0.000 | 6.559 eV |
| ▸ | S36 | Ag | 0.000 | 6.616 eV |
| ▸ | S37 | Au | 0.012 | 6.687 eV |
| ▸ | S38 | Au | 0.105 | 6.718 eV |
| ▸ | S39 | Au | 0.160 | 6.726 eV |
| ▸ | S40 | Au | 0.012 | 6.750 eV |
| ▸ | S41 | Ag | 0.000 | 6.771 eV |
| ▸ | S42 | Au | 0.488 | 6.825 eV |
| ▸ | S43 | Au | 0.086 | 6.842 eV |
| ▸ | S44 | Ag | 0.000 | 6.859 eV |
| ▸ | S45 | Au | 0.164 | 6.869 eV |
| ▸ | S46 | Au | 0.162 | 6.902 eV |
| ▸ | S47 | Ag | 0.000 | 6.959 eV |
| ▸ | S48 | Ag | 0.000 | 6.980 eV |
| ▸ | S49 | Ag | 0.000 | 7.012 eV |
| ▸ | S50 | Au | 0.246 | 7.069 eV |
| ▸ | S51 | Ag | 0.000 | 7.095 eV |
| ▸ | S52 | Au | 0.071 | 7.112 eV |
| ▸ | S53 | Ag | 0.000 | 7.172 eV |
| ▸ | S54 | Au | 0.053 | 7.189 eV |
| ▸ | S55 | Au | 0.504 | 7.202 eV |
| ▸ | S56 | Ag | 0.000 | 7.263 eV |
| ▸ | S57 | Ag | 0.000 | 7.371 eV |
| ▸ | S58 | Ag | 0.000 | 7.424 eV |
| ▸ | S59 | Au | 0.086 | 7.452 eV |
| ▸ | S60 | Au | 0.075 | 7.486 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29282.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:54:13
Legacy ID None
System
Full Name Heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
Short Name dibenzo(a)perylene
Formula C28H16
Mass 352.4 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2029 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix