TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.774 | 3.401 eV |
| ▸ | S2 | B2 | 0.001 | 3.786 eV |
| ▸ | S3 | A1 | 0.000 | 4.040 eV |
| ▸ | S4 | B2 | 0.008 | 4.400 eV |
| ▸ | S5 | B2 | 0.015 | 4.665 eV |
| ▸ | S6 | A1 | 0.149 | 4.751 eV |
| ▸ | S7 | B2 | 0.000 | 4.818 eV |
| ▸ | S8 | A1 | 0.351 | 4.932 eV |
| ▸ | S9 | B2 | 0.309 | 5.076 eV |
| ▸ | S10 | A1 | 0.120 | 5.110 eV |
| ▸ | S11 | B2 | 0.139 | 5.136 eV |
| ▸ | S12 | A1 | 0.000 | 5.326 eV |
| ▸ | S13 | A1 | 0.319 | 5.558 eV |
| ▸ | S14 | B2 | 0.017 | 5.744 eV |
| ▸ | S15 | A1 | 0.000 | 5.763 eV |
| ▸ | S16 | A1 | 0.253 | 5.819 eV |
| ▸ | S17 | B2 | 1.659 | 5.988 eV |
| ▸ | S18 | A1 | 0.018 | 6.065 eV |
| ▸ | S19 | B2 | 0.744 | 6.066 eV |
| ▸ | S20 | B2 | 0.037 | 6.183 eV |
| ▸ | S21 | A1 | 0.001 | 6.187 eV |
| ▸ | S22 | B2 | 0.037 | 6.238 eV |
| ▸ | S23 | A2 | 0.000 | 6.368 eV |
| ▸ | S24 | B1 | 0.000 | 6.401 eV |
| ▸ | S25 | A2 | 0.000 | 6.420 eV |
| ▸ | S26 | A1 | 0.615 | 6.482 eV |
| ▸ | S27 | B2 | 0.041 | 6.504 eV |
| ▸ | S28 | A1 | 0.032 | 6.546 eV |
| ▸ | S29 | B2 | 0.001 | 6.625 eV |
| ▸ | S30 | A1 | 0.258 | 6.636 eV |
| ▸ | S31 | B2 | 0.087 | 6.717 eV |
| ▸ | S32 | A1 | 0.106 | 6.719 eV |
| ▸ | S33 | A2 | 0.000 | 6.733 eV |
| ▸ | S34 | B2 | 0.133 | 6.780 eV |
| ▸ | S35 | A1 | 0.108 | 6.814 eV |
| ▸ | S36 | A1 | 0.047 | 6.842 eV |
| ▸ | S37 | B2 | 0.036 | 6.901 eV |
| ▸ | S38 | B1 | 0.004 | 6.953 eV |
| ▸ | S39 | B1 | 0.000 | 7.040 eV |
| ▸ | S40 | A2 | 0.000 | 7.045 eV |
| ▸ | S41 | B1 | 0.000 | 7.100 eV |
| ▸ | S42 | B2 | 0.117 | 7.106 eV |
| ▸ | S43 | A2 | 0.000 | 7.123 eV |
| ▸ | S44 | A1 | 0.638 | 7.165 eV |
| ▸ | S45 | B1 | 0.001 | 7.171 eV |
| ▸ | S46 | B2 | 0.001 | 7.187 eV |
| ▸ | S47 | A1 | 0.198 | 7.214 eV |
| ▸ | S48 | A2 | 0.000 | 7.273 eV |
| ▸ | S49 | A1 | 0.096 | 7.281 eV |
| ▸ | S50 | B2 | 0.022 | 7.351 eV |
| ▸ | S51 | A1 | 0.121 | 7.352 eV |
| ▸ | S52 | B1 | 0.003 | 7.353 eV |
| ▸ | S53 | A2 | 0.000 | 7.360 eV |
| ▸ | S54 | A1 | 0.242 | 7.474 eV |
| ▸ | S55 | A2 | 0.000 | 7.478 eV |
| ▸ | S56 | B2 | 0.055 | 7.483 eV |
| ▸ | S57 | B1 | 0.001 | 7.523 eV |
| ▸ | S58 | A2 | 0.000 | 7.541 eV |
| ▸ | S59 | B1 | 0.003 | 7.573 eV |
| ▸ | S60 | A2 | 0.000 | 7.634 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:57:32
Added 2026-09-14 08:55:55
Legacy ID None
System
Full Name Dibenzo[fg,ij]pentaphene
Short Name dibenzo[fg,ij]pentaphene
PubChem CID 136021
Formula C28H16
Mass 352.4 u
Point Group C2v
Orientation yz
Aliases
2,3-[1,3]Butadienobenzo[b]perylene
heptacyclo[13.11.1.1^{2,10}.0^{4,9}.0^{19,27}.0^{20,25}.0^{14,28}]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2033 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix