TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.023 | 3.824 eV |
| ▸ | S2 | A' | 0.318 | 3.890 eV |
| ▸ | S3 | A' | 0.012 | 4.383 eV |
| ▸ | S4 | A' | 0.039 | 4.638 eV |
| ▸ | S5 | A' | 0.135 | 4.836 eV |
| ▸ | S6 | A' | 0.453 | 4.877 eV |
| ▸ | S7 | A' | 0.465 | 4.919 eV |
| ▸ | S8 | A' | 0.042 | 5.025 eV |
| ▸ | S9 | A' | 0.432 | 5.224 eV |
| ▸ | S10 | A' | 0.422 | 5.291 eV |
| ▸ | S11 | A' | 0.078 | 5.396 eV |
| ▸ | S12 | A' | 0.016 | 5.584 eV |
| ▸ | S13 | A' | 0.006 | 5.634 eV |
| ▸ | S14 | A' | 0.052 | 5.683 eV |
| ▸ | S15 | A' | 0.001 | 5.854 eV |
| ▸ | S16 | A' | 0.084 | 5.951 eV |
| ▸ | S17 | A' | 0.075 | 6.034 eV |
| ▸ | S18 | A' | 0.438 | 6.197 eV |
| ▸ | S19 | A' | 0.094 | 6.218 eV |
| ▸ | S20 | A' | 0.084 | 6.288 eV |
| ▸ | S21 | A' | 0.859 | 6.425 eV |
| ▸ | S22 | A' | 0.063 | 6.480 eV |
| ▸ | S23 | A' | 0.655 | 6.563 eV |
| ▸ | S24 | A' | 0.037 | 6.593 eV |
| ▸ | S25 | A" | 0.000 | 6.599 eV |
| ▸ | S26 | A' | 0.166 | 6.681 eV |
| ▸ | S27 | A" | 0.000 | 6.690 eV |
| ▸ | S28 | A' | 0.451 | 6.800 eV |
| ▸ | S29 | A' | 0.127 | 6.841 eV |
| ▸ | S30 | A" | 0.000 | 6.848 eV |
| ▸ | S31 | A' | 0.095 | 6.883 eV |
| ▸ | S32 | A" | 0.000 | 6.989 eV |
| ▸ | S33 | A' | 0.005 | 7.014 eV |
| ▸ | S34 | A" | 0.001 | 7.046 eV |
| ▸ | S35 | A' | 0.005 | 7.067 eV |
| ▸ | S36 | A' | 0.061 | 7.115 eV |
| ▸ | S37 | A" | 0.001 | 7.141 eV |
| ▸ | S38 | A" | 0.001 | 7.165 eV |
| ▸ | S39 | A' | 0.271 | 7.204 eV |
| ▸ | S40 | A' | 0.423 | 7.273 eV |
| ▸ | S41 | A' | 0.201 | 7.285 eV |
| ▸ | S42 | A" | 0.000 | 7.286 eV |
| ▸ | S43 | A" | 0.000 | 7.336 eV |
| ▸ | S44 | A" | 0.000 | 7.350 eV |
| ▸ | S45 | A" | 0.004 | 7.408 eV |
| ▸ | S46 | A' | 0.736 | 7.412 eV |
| ▸ | S47 | A" | 0.000 | 7.424 eV |
| ▸ | S48 | A" | 0.004 | 7.443 eV |
| ▸ | S49 | A' | 0.072 | 7.474 eV |
| ▸ | S50 | A' | 0.011 | 7.500 eV |
| ▸ | S51 | A" | 0.005 | 7.552 eV |
| ▸ | S52 | A' | 0.264 | 7.596 eV |
| ▸ | S53 | A" | 0.001 | 7.602 eV |
| ▸ | S54 | A" | 0.000 | 7.632 eV |
| ▸ | S55 | A" | 0.001 | 7.643 eV |
| ▸ | S56 | A' | 0.190 | 7.646 eV |
| ▸ | S57 | A' | 0.232 | 7.685 eV |
| ▸ | S58 | A" | 0.000 | 7.699 eV |
| ▸ | S59 | A' | 0.021 | 7.753 eV |
| ▸ | S60 | A' | 0.040 | 7.780 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27178.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:25:14
Added 2026-09-10 21:17:01
Legacy ID None
System
Full Name Dibenzo[b,pqr]perylene
Short Name dibenzo(b,pqr)perylene
PubChem CID 136014
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases
dibenzo[e,ghi]perylene
heptacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21(26),22,24-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 |
|---|---|---|---|---|---|---|---|
| 1655 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix