TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 2.488 eV |
| ▸ | S2 | — | 0.219 | 2.987 eV |
| ▸ | S3 | — | 0.355 | 3.327 eV |
| ▸ | S4 | — | 0.226 | 3.577 eV |
| ▸ | S5 | — | 0.003 | 3.794 eV |
| ▸ | S6 | — | 0.294 | 4.056 eV |
| ▸ | S7 | — | 0.010 | 4.245 eV |
| ▸ | S8 | — | 0.162 | 4.323 eV |
| ▸ | S9 | — | 0.046 | 4.566 eV |
| ▸ | S10 | — | 0.001 | 4.743 eV |
| ▸ | S11 | — | 0.001 | 4.755 eV |
| ▸ | S12 | — | 0.320 | 4.830 eV |
| ▸ | S13 | — | 0.021 | 4.893 eV |
| ▸ | S14 | — | 0.041 | 4.976 eV |
| ▸ | S15 | — | 0.017 | 4.992 eV |
| ▸ | S16 | — | 0.007 | 5.029 eV |
| ▸ | S17 | — | 0.061 | 5.122 eV |
| ▸ | S18 | — | 0.215 | 5.259 eV |
| ▸ | S19 | — | 0.112 | 5.359 eV |
| ▸ | S20 | — | 0.470 | 5.521 eV |
| ▸ | S21 | — | 0.075 | 5.749 eV |
| ▸ | S22 | — | 0.176 | 5.849 eV |
| ▸ | S23 | — | 0.047 | 5.867 eV |
| ▸ | S24 | — | 0.081 | 5.950 eV |
| ▸ | S25 | — | 0.184 | 5.998 eV |
| ▸ | S26 | — | 0.090 | 6.067 eV |
| ▸ | S27 | — | 0.055 | 6.126 eV |
| ▸ | S28 | — | 0.065 | 6.164 eV |
| ▸ | S29 | — | 0.243 | 6.180 eV |
| ▸ | S30 | — | 0.462 | 6.207 eV |
| ▸ | S31 | — | 0.435 | 6.275 eV |
| ▸ | S32 | — | 0.065 | 6.284 eV |
| ▸ | S33 | — | 0.041 | 6.341 eV |
| ▸ | S34 | — | 0.006 | 6.366 eV |
| ▸ | S35 | — | 0.043 | 6.432 eV |
| ▸ | S36 | — | 0.193 | 6.479 eV |
| ▸ | S37 | — | 0.101 | 6.503 eV |
| ▸ | S38 | — | 0.048 | 6.532 eV |
| ▸ | S39 | — | 0.070 | 6.573 eV |
| ▸ | S40 | — | 0.014 | 6.644 eV |
| ▸ | S41 | — | 0.039 | 6.648 eV |
| ▸ | S42 | — | 0.126 | 6.694 eV |
| ▸ | S43 | — | 0.009 | 6.712 eV |
| ▸ | S44 | — | 0.046 | 6.775 eV |
| ▸ | S45 | — | 0.314 | 6.819 eV |
| ▸ | S46 | — | 0.007 | 6.845 eV |
| ▸ | S47 | — | 0.061 | 6.866 eV |
| ▸ | S48 | — | 0.116 | 6.877 eV |
| ▸ | S49 | — | 0.048 | 6.928 eV |
| ▸ | S50 | — | 0.424 | 6.958 eV |
| ▸ | S51 | — | 0.328 | 6.989 eV |
| ▸ | S52 | — | 0.098 | 7.030 eV |
| ▸ | S53 | — | 0.067 | 7.045 eV |
| ▸ | S54 | — | 0.297 | 7.083 eV |
| ▸ | S55 | — | 0.242 | 7.126 eV |
| ▸ | S56 | — | 0.190 | 7.154 eV |
| ▸ | S57 | — | 0.012 | 7.192 eV |
| ▸ | S58 | — | 0.024 | 7.196 eV |
| ▸ | S59 | — | 0.069 | 7.221 eV |
| ▸ | S60 | — | 0.016 | 7.247 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33344.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:13:54
Added 2026-09-14 09:00:18
Legacy ID None
System
Full Name Heptacyclo[15.9.1.1^{18,22}.0^{2,7}.0^{9,27}.0^{10,15}.0^{26,28}]octacosa-1(27),2(7),3,8,10,12,14,16,18,20,22(28),23,25-tridecaene-5,6-dione
Short Name dibenzperylen-chinon
PubChem CID 88521154
Formula C28H14O2
Mass 382.4 u
Point Group C1
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2042 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix