TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.540 | 3.066 eV |
| ▸ | S2 | — | 0.004 | 3.668 eV |
| ▸ | S3 | — | 0.125 | 4.059 eV |
| ▸ | S4 | — | 0.075 | 4.142 eV |
| ▸ | S5 | — | 0.005 | 4.336 eV |
| ▸ | S6 | — | 0.032 | 4.499 eV |
| ▸ | S7 | — | 0.443 | 4.564 eV |
| ▸ | S8 | — | 0.086 | 4.737 eV |
| ▸ | S9 | — | 0.010 | 4.885 eV |
| ▸ | S10 | — | 0.119 | 5.143 eV |
| ▸ | S11 | — | 0.477 | 5.233 eV |
| ▸ | S12 | — | 0.064 | 5.329 eV |
| ▸ | S13 | — | 0.091 | 5.424 eV |
| ▸ | S14 | — | 0.014 | 5.548 eV |
| ▸ | S15 | — | 0.017 | 5.664 eV |
| ▸ | S16 | — | 0.080 | 5.783 eV |
| ▸ | S17 | — | 0.013 | 5.835 eV |
| ▸ | S18 | — | 0.465 | 5.986 eV |
| ▸ | S19 | — | 0.203 | 6.048 eV |
| ▸ | S20 | — | 0.157 | 6.092 eV |
| ▸ | S21 | — | 0.047 | 6.138 eV |
| ▸ | S22 | — | 1.501 | 6.153 eV |
| ▸ | S23 | — | 0.058 | 6.209 eV |
| ▸ | S24 | — | 0.102 | 6.311 eV |
| ▸ | S25 | — | 0.441 | 6.324 eV |
| ▸ | S26 | — | 0.086 | 6.387 eV |
| ▸ | S27 | — | 0.048 | 6.414 eV |
| ▸ | S28 | — | 0.006 | 6.442 eV |
| ▸ | S29 | — | 0.018 | 6.497 eV |
| ▸ | S30 | — | 0.064 | 6.531 eV |
| ▸ | S31 | — | 0.012 | 6.551 eV |
| ▸ | S32 | — | 0.051 | 6.559 eV |
| ▸ | S33 | — | 0.073 | 6.584 eV |
| ▸ | S34 | — | 0.004 | 6.648 eV |
| ▸ | S35 | — | 0.080 | 6.665 eV |
| ▸ | S36 | — | 0.064 | 6.719 eV |
| ▸ | S37 | — | 0.071 | 6.765 eV |
| ▸ | S38 | — | 0.575 | 6.821 eV |
| ▸ | S39 | — | 0.209 | 6.836 eV |
| ▸ | S40 | — | 0.002 | 6.893 eV |
| ▸ | S41 | — | 0.270 | 6.915 eV |
| ▸ | S42 | — | 0.063 | 6.951 eV |
| ▸ | S43 | — | 0.152 | 7.031 eV |
| ▸ | S44 | — | 0.005 | 7.062 eV |
| ▸ | S45 | — | 0.043 | 7.069 eV |
| ▸ | S46 | — | 0.013 | 7.117 eV |
| ▸ | S47 | — | 0.004 | 7.164 eV |
| ▸ | S48 | — | 0.173 | 7.166 eV |
| ▸ | S49 | — | 0.304 | 7.201 eV |
| ▸ | S50 | — | 0.014 | 7.281 eV |
| ▸ | S51 | — | 0.009 | 7.289 eV |
| ▸ | S52 | — | 0.037 | 7.334 eV |
| ▸ | S53 | — | 0.108 | 7.357 eV |
| ▸ | S54 | — | 0.025 | 7.383 eV |
| ▸ | S55 | — | 0.034 | 7.388 eV |
| ▸ | S56 | — | 0.017 | 7.470 eV |
| ▸ | S57 | — | 0.067 | 7.482 eV |
| ▸ | S58 | — | 0.019 | 7.527 eV |
| ▸ | S59 | — | 0.027 | 7.534 eV |
| ▸ | S60 | — | 0.020 | 7.572 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:24:55
Added 2026-09-14 08:59:25
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),2,4,6,8,10,12,14,16,18,20,22(28),23,25-tetradecaene
Short Name dibenzoperylene
PubChem CID 22222732
Formula C28H16
Mass 352.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2040 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix