TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.334 | 3.613 eV |
| ▸ | S2 | A' | 0.030 | 3.644 eV |
| ▸ | S3 | A' | 0.006 | 4.345 eV |
| ▸ | S4 | A' | 0.292 | 4.443 eV |
| ▸ | S5 | A' | 0.614 | 4.754 eV |
| ▸ | S6 | A' | 0.232 | 4.786 eV |
| ▸ | S7 | A' | 0.136 | 4.885 eV |
| ▸ | S8 | A' | 0.210 | 4.992 eV |
| ▸ | S9 | A' | 0.063 | 5.056 eV |
| ▸ | S10 | A' | 0.130 | 5.330 eV |
| ▸ | S11 | A' | 0.161 | 5.411 eV |
| ▸ | S12 | A' | 0.116 | 5.538 eV |
| ▸ | S13 | A' | 0.203 | 5.640 eV |
| ▸ | S14 | A' | 0.025 | 5.780 eV |
| ▸ | S15 | A' | 0.075 | 5.874 eV |
| ▸ | S16 | A' | 0.010 | 5.930 eV |
| ▸ | S17 | A' | 0.682 | 6.005 eV |
| ▸ | S18 | A' | 0.085 | 6.052 eV |
| ▸ | S19 | A' | 0.059 | 6.255 eV |
| ▸ | S20 | A' | 0.120 | 6.318 eV |
| ▸ | S21 | A' | 0.173 | 6.410 eV |
| ▸ | S22 | A" | 0.000 | 6.444 eV |
| ▸ | S23 | A' | 0.589 | 6.465 eV |
| ▸ | S24 | A" | 0.000 | 6.549 eV |
| ▸ | S25 | A' | 1.143 | 6.602 eV |
| ▸ | S26 | A" | 0.000 | 6.606 eV |
| ▸ | S27 | A' | 0.037 | 6.612 eV |
| ▸ | S28 | A' | 0.019 | 6.731 eV |
| ▸ | S29 | A' | 0.038 | 6.786 eV |
| ▸ | S30 | A' | 0.512 | 6.820 eV |
| ▸ | S31 | A' | 0.014 | 6.877 eV |
| ▸ | S32 | A" | 0.001 | 6.887 eV |
| ▸ | S33 | A" | 0.000 | 6.956 eV |
| ▸ | S34 | A" | 0.000 | 6.972 eV |
| ▸ | S35 | A' | 0.004 | 6.975 eV |
| ▸ | S36 | A' | 0.102 | 7.036 eV |
| ▸ | S37 | A" | 0.000 | 7.115 eV |
| ▸ | S38 | A' | 0.493 | 7.146 eV |
| ▸ | S39 | A' | 0.013 | 7.199 eV |
| ▸ | S40 | A" | 0.001 | 7.219 eV |
| ▸ | S41 | A' | 0.022 | 7.224 eV |
| ▸ | S42 | A" | 0.000 | 7.227 eV |
| ▸ | S43 | A" | 0.003 | 7.322 eV |
| ▸ | S44 | A' | 0.103 | 7.340 eV |
| ▸ | S45 | A" | 0.001 | 7.383 eV |
| ▸ | S46 | A' | 0.634 | 7.405 eV |
| ▸ | S47 | A" | 0.000 | 7.424 eV |
| ▸ | S48 | A' | 0.118 | 7.503 eV |
| ▸ | S49 | A" | 0.001 | 7.527 eV |
| ▸ | S50 | A" | 0.002 | 7.546 eV |
| ▸ | S51 | A" | 0.000 | 7.553 eV |
| ▸ | S52 | A' | 0.197 | 7.565 eV |
| ▸ | S53 | A' | 0.493 | 7.577 eV |
| ▸ | S54 | A" | 0.000 | 7.590 eV |
| ▸ | S55 | A" | 0.000 | 7.615 eV |
| ▸ | S56 | A' | 0.032 | 7.640 eV |
| ▸ | S57 | A" | 0.000 | 7.670 eV |
| ▸ | S58 | A" | 0.000 | 7.729 eV |
| ▸ | S59 | A" | 0.003 | 7.748 eV |
| ▸ | S60 | A" | 0.000 | 7.764 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27178.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:27:38
Added 2026-09-10 21:15:32
Legacy ID None
System
Full Name Dibenzo[b,ghi]perylene
Short Name dibenzo(b,ghi)perylene
PubChem CID 138616
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{4,25}.0^{17,26}.0^{18,23}]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-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 |
|---|---|---|---|---|---|---|---|
| 1650 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix