TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.414 | 3.277 eV |
| ▸ | S2 | — | 0.014 | 3.623 eV |
| ▸ | S3 | — | 0.000 | 4.259 eV |
| ▸ | S4 | — | 0.000 | 4.590 eV |
| ▸ | S5 | — | 0.000 | 4.652 eV |
| ▸ | S6 | — | 0.000 | 4.718 eV |
| ▸ | S7 | — | 2.521 | 4.871 eV |
| ▸ | S8 | — | 0.000 | 5.045 eV |
| ▸ | S9 | — | 0.063 | 5.336 eV |
| ▸ | S10 | — | 0.661 | 5.389 eV |
| ▸ | S11 | — | 0.445 | 5.617 eV |
| ▸ | S12 | — | 0.000 | 5.683 eV |
| ▸ | S13 | — | 0.032 | 5.822 eV |
| ▸ | S14 | — | 0.000 | 5.842 eV |
| ▸ | S15 | — | 0.000 | 5.991 eV |
| ▸ | S16 | — | 0.000 | 6.102 eV |
| ▸ | S17 | — | 0.000 | 6.142 eV |
| ▸ | S18 | — | 0.544 | 6.236 eV |
| ▸ | S19 | — | 0.000 | 6.407 eV |
| ▸ | S20 | — | 0.537 | 6.455 eV |
| ▸ | S21 | — | 0.001 | 6.512 eV |
| ▸ | S22 | — | 0.000 | 6.527 eV |
| ▸ | S23 | — | 0.000 | 6.533 eV |
| ▸ | S24 | — | 0.000 | 6.534 eV |
| ▸ | S25 | — | 0.000 | 6.667 eV |
| ▸ | S26 | — | 0.002 | 6.731 eV |
| ▸ | S27 | — | 0.000 | 6.792 eV |
| ▸ | S28 | — | 0.216 | 6.804 eV |
| ▸ | S29 | — | 0.000 | 6.830 eV |
| ▸ | S30 | — | 0.677 | 6.869 eV |
| ▸ | S31 | — | 0.000 | 6.895 eV |
| ▸ | S32 | — | 0.000 | 6.905 eV |
| ▸ | S33 | — | 0.000 | 6.996 eV |
| ▸ | S34 | — | 0.060 | 7.100 eV |
| ▸ | S35 | — | 0.000 | 7.199 eV |
| ▸ | S36 | — | 0.000 | 7.222 eV |
| ▸ | S37 | — | 0.000 | 7.233 eV |
| ▸ | S38 | — | 0.120 | 7.234 eV |
| ▸ | S39 | — | 0.044 | 7.344 eV |
| ▸ | S40 | — | 0.000 | 7.349 eV |
| ▸ | S41 | — | 0.002 | 7.399 eV |
| ▸ | S42 | — | 0.000 | 7.482 eV |
| ▸ | S43 | — | 0.007 | 7.486 eV |
| ▸ | S44 | — | 0.000 | 7.517 eV |
| ▸ | S45 | — | 0.000 | 7.519 eV |
| ▸ | S46 | — | 0.041 | 7.551 eV |
| ▸ | S47 | — | 0.000 | 7.568 eV |
| ▸ | S48 | — | 0.001 | 7.648 eV |
| ▸ | S49 | — | 0.052 | 7.680 eV |
| ▸ | S50 | — | 0.549 | 7.730 eV |
| ▸ | S51 | — | 0.071 | 7.756 eV |
| ▸ | S52 | — | 0.000 | 7.756 eV |
| ▸ | S53 | — | 0.000 | 7.799 eV |
| ▸ | S54 | — | 0.000 | 7.816 eV |
| ▸ | S55 | — | 0.000 | 7.834 eV |
| ▸ | S56 | — | 0.001 | 7.857 eV |
| ▸ | S57 | — | 0.255 | 7.870 eV |
| ▸ | S58 | — | 0.000 | 7.895 eV |
| ▸ | S59 | — | 0.000 | 7.937 eV |
| ▸ | S60 | — | 0.001 | 7.947 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:22:30
Added 2026-09-10 21:13:22
Legacy ID None
System
Full Name Dibenzo[a,h]pyrene
Short Name dibenzo(a,h)pyrene
PubChem CID 9108
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xz
Aliases
DB(a,h)P
Dibenzo[b,def]chrysene
dibenzo[c,pqr]tetraphene
hexacyclo[10.10.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{20,24}]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 1643 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix