TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.027 | 3.240 eV |
| ▸ | S2 | A' | 0.407 | 3.555 eV |
| ▸ | S3 | A' | 0.063 | 3.737 eV |
| ▸ | S4 | A' | 0.016 | 4.376 eV |
| ▸ | S5 | A' | 0.079 | 4.842 eV |
| ▸ | S6 | A' | 0.126 | 4.880 eV |
| ▸ | S7 | A' | 0.067 | 4.923 eV |
| ▸ | S8 | A' | 0.348 | 5.019 eV |
| ▸ | S9 | A' | 0.245 | 5.211 eV |
| ▸ | S10 | A' | 0.264 | 5.297 eV |
| ▸ | S11 | A' | 0.021 | 5.431 eV |
| ▸ | S12 | A' | 0.042 | 5.569 eV |
| ▸ | S13 | A' | 0.019 | 5.638 eV |
| ▸ | S14 | A' | 0.022 | 5.784 eV |
| ▸ | S15 | A' | 0.054 | 5.846 eV |
| ▸ | S16 | A' | 0.030 | 5.865 eV |
| ▸ | S17 | A" | 0.000 | 5.931 eV |
| ▸ | S18 | A' | 0.086 | 5.957 eV |
| ▸ | S19 | A' | 0.429 | 6.132 eV |
| ▸ | S20 | A" | 0.000 | 6.178 eV |
| ▸ | S21 | A' | 0.744 | 6.307 eV |
| ▸ | S22 | A' | 0.090 | 6.425 eV |
| ▸ | S23 | A' | 0.782 | 6.496 eV |
| ▸ | S24 | A' | 0.572 | 6.695 eV |
| ▸ | S25 | A' | 0.040 | 6.730 eV |
| ▸ | S26 | A" | 0.000 | 6.764 eV |
| ▸ | S27 | A' | 0.359 | 6.820 eV |
| ▸ | S28 | A" | 0.000 | 6.934 eV |
| ▸ | S29 | A' | 0.017 | 6.980 eV |
| ▸ | S30 | A' | 0.117 | 7.013 eV |
| ▸ | S31 | A' | 0.280 | 7.046 eV |
| ▸ | S32 | A" | 0.000 | 7.121 eV |
| ▸ | S33 | A' | 0.281 | 7.160 eV |
| ▸ | S34 | A" | 0.001 | 7.168 eV |
| ▸ | S35 | A" | 0.000 | 7.199 eV |
| ▸ | S36 | A' | 0.185 | 7.205 eV |
| ▸ | S37 | A" | 0.000 | 7.269 eV |
| ▸ | S38 | A' | 0.034 | 7.302 eV |
| ▸ | S39 | A' | 0.006 | 7.315 eV |
| ▸ | S40 | A" | 0.000 | 7.316 eV |
| ▸ | S41 | A" | 0.000 | 7.390 eV |
| ▸ | S42 | A' | 1.790 | 7.396 eV |
| ▸ | S43 | A" | 0.000 | 7.434 eV |
| ▸ | S44 | A" | 0.000 | 7.524 eV |
| ▸ | S45 | A' | 0.003 | 7.548 eV |
| ▸ | S46 | A" | 0.000 | 7.604 eV |
| ▸ | S47 | A' | 0.139 | 7.613 eV |
| ▸ | S48 | A" | 0.000 | 7.622 eV |
| ▸ | S49 | A" | 0.006 | 7.666 eV |
| ▸ | S50 | A' | 0.025 | 7.667 eV |
| ▸ | S51 | A" | 0.007 | 7.679 eV |
| ▸ | S52 | A" | 0.000 | 7.683 eV |
| ▸ | S53 | A' | 0.094 | 7.772 eV |
| ▸ | S54 | A" | 0.000 | 7.808 eV |
| ▸ | S55 | A' | 0.019 | 7.826 eV |
| ▸ | S56 | A" | 0.001 | 7.839 eV |
| ▸ | S57 | A" | 0.000 | 7.875 eV |
| ▸ | S58 | A" | 0.004 | 7.896 eV |
| ▸ | S59 | A" | 0.001 | 7.945 eV |
| ▸ | S60 | A' | 0.009 | 7.962 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25071.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:36:28
Added 2026-09-10 20:35:29
Legacy ID None
System
Full Name Benzo[ghi]cyclopenta[cd]-perylene
Short Name CID13766978
PubChem CID 13766978
Formula C24H12
Mass 300.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[15.6.1.0^{2,15}.0^{3,12}.0^{4,9}.0^{5,23}.0^{20,24}]tetracosa-1(23),2(15),3(12),4(9),5,7,10,13,16,18,20(24),21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1487 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix