TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.341 | 3.367 eV |
| ▸ | S2 | — | 0.003 | 3.580 eV |
| ▸ | S3 | — | 0.003 | 4.216 eV |
| ▸ | S4 | — | 0.046 | 4.365 eV |
| ▸ | S5 | — | 0.216 | 4.606 eV |
| ▸ | S6 | — | 0.001 | 4.702 eV |
| ▸ | S7 | — | 1.085 | 4.756 eV |
| ▸ | S8 | — | 0.019 | 4.945 eV |
| ▸ | S9 | — | 0.259 | 5.063 eV |
| ▸ | S10 | — | 0.101 | 5.225 eV |
| ▸ | S11 | — | 0.123 | 5.388 eV |
| ▸ | S12 | — | 0.031 | 5.440 eV |
| ▸ | S13 | — | 0.037 | 5.559 eV |
| ▸ | S14 | — | 0.021 | 5.610 eV |
| ▸ | S15 | — | 0.026 | 5.774 eV |
| ▸ | S16 | — | 0.110 | 5.839 eV |
| ▸ | S17 | — | 0.019 | 5.958 eV |
| ▸ | S18 | — | 0.097 | 6.099 eV |
| ▸ | S19 | — | 0.164 | 6.237 eV |
| ▸ | S20 | — | 0.063 | 6.245 eV |
| ▸ | S21 | — | 0.090 | 6.289 eV |
| ▸ | S22 | — | 0.921 | 6.308 eV |
| ▸ | S23 | — | 0.041 | 6.395 eV |
| ▸ | S24 | — | 0.116 | 6.421 eV |
| ▸ | S25 | — | 0.015 | 6.501 eV |
| ▸ | S26 | — | 0.222 | 6.562 eV |
| ▸ | S27 | — | 0.015 | 6.593 eV |
| ▸ | S28 | — | 0.021 | 6.635 eV |
| ▸ | S29 | — | 0.126 | 6.687 eV |
| ▸ | S30 | — | 0.395 | 6.732 eV |
| ▸ | S31 | — | 0.203 | 6.745 eV |
| ▸ | S32 | — | 0.663 | 6.810 eV |
| ▸ | S33 | — | 0.021 | 6.821 eV |
| ▸ | S34 | — | 0.495 | 6.924 eV |
| ▸ | S35 | — | 0.087 | 6.939 eV |
| ▸ | S36 | — | 0.192 | 7.043 eV |
| ▸ | S37 | — | 0.005 | 7.083 eV |
| ▸ | S38 | — | 0.197 | 7.108 eV |
| ▸ | S39 | — | 0.015 | 7.121 eV |
| ▸ | S40 | — | 0.124 | 7.144 eV |
| ▸ | S41 | — | 0.013 | 7.181 eV |
| ▸ | S42 | — | 0.013 | 7.198 eV |
| ▸ | S43 | — | 0.134 | 7.233 eV |
| ▸ | S44 | — | 0.223 | 7.290 eV |
| ▸ | S45 | — | 0.020 | 7.300 eV |
| ▸ | S46 | — | 0.142 | 7.326 eV |
| ▸ | S47 | — | 0.131 | 7.356 eV |
| ▸ | S48 | — | 0.244 | 7.431 eV |
| ▸ | S49 | — | 0.008 | 7.445 eV |
| ▸ | S50 | — | 0.166 | 7.456 eV |
| ▸ | S51 | — | 0.215 | 7.464 eV |
| ▸ | S52 | — | 0.011 | 7.532 eV |
| ▸ | S53 | — | 0.062 | 7.550 eV |
| ▸ | S54 | — | 0.004 | 7.576 eV |
| ▸ | S55 | — | 0.078 | 7.612 eV |
| ▸ | S56 | — | 0.031 | 7.639 eV |
| ▸ | S57 | — | 0.015 | 7.643 eV |
| ▸ | S58 | — | 0.065 | 7.683 eV |
| ▸ | S59 | — | 0.041 | 7.690 eV |
| ▸ | S60 | — | 0.030 | 7.716 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:39:39
Added 2026-09-10 21:13:02
Legacy ID None
System
Full Name Dibenzo[a,ghi]perylene
Short Name dibenzo(a,ghi)perylene
PubChem CID 6455215
Formula C26H14
Mass 326.4 u
Point Group C1
Orientation xy
Aliases heptacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{17,26}.0^{19,24}]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1642 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix