TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.001 | 4.114 eV |
| ▸ | S2 | B2u | 0.088 | 4.329 eV |
| ▸ | S3 | Ag | 0.000 | 4.506 eV |
| ▸ | S4 | B1g | 0.000 | 4.800 eV |
| ▸ | S5 | B1g | 0.000 | 4.975 eV |
| ▸ | S6 | B3u | 0.104 | 5.048 eV |
| ▸ | S7 | Ag | 0.000 | 5.135 eV |
| ▸ | S8 | B3u | 1.359 | 5.148 eV |
| ▸ | S9 | B2u | 0.909 | 5.426 eV |
| ▸ | S10 | B1g | 0.000 | 5.535 eV |
| ▸ | S11 | B2u | 0.112 | 5.568 eV |
| ▸ | S12 | Ag | 0.000 | 5.627 eV |
| ▸ | S13 | B1g | 0.000 | 5.700 eV |
| ▸ | S14 | B3u | 0.004 | 6.054 eV |
| ▸ | S15 | B3u | 1.226 | 6.184 eV |
| ▸ | S16 | B2u | 0.004 | 6.191 eV |
| ▸ | S17 | Ag | 0.000 | 6.319 eV |
| ▸ | S18 | B1g | 0.000 | 6.407 eV |
| ▸ | S19 | Ag | 0.000 | 6.415 eV |
| ▸ | S20 | B3u | 1.248 | 6.560 eV |
| ▸ | S21 | B2u | 0.072 | 6.595 eV |
| ▸ | S22 | B1g | 0.000 | 6.752 eV |
| ▸ | S23 | Au | 0.000 | 6.830 eV |
| ▸ | S24 | B2u | 0.050 | 6.891 eV |
| ▸ | S25 | B1g | 0.000 | 6.892 eV |
| ▸ | S26 | B1u | 0.001 | 6.947 eV |
| ▸ | S27 | Au | 0.000 | 7.119 eV |
| ▸ | S28 | B2g | 0.000 | 7.136 eV |
| ▸ | S29 | Ag | 0.000 | 7.139 eV |
| ▸ | S30 | B2g | 0.000 | 7.168 eV |
| ▸ | S31 | B1u | 0.002 | 7.182 eV |
| ▸ | S32 | B2u | 0.000 | 7.222 eV |
| ▸ | S33 | B3g | 0.000 | 7.235 eV |
| ▸ | S34 | Au | 0.000 | 7.236 eV |
| ▸ | S35 | B3u | 0.025 | 7.250 eV |
| ▸ | S36 | Ag | 0.000 | 7.258 eV |
| ▸ | S37 | B2u | 0.627 | 7.319 eV |
| ▸ | S38 | B1u | 0.007 | 7.358 eV |
| ▸ | S39 | B1g | 0.000 | 7.437 eV |
| ▸ | S40 | B3g | 0.000 | 7.440 eV |
| ▸ | S41 | B3g | 0.000 | 7.478 eV |
| ▸ | S42 | B1g | 0.000 | 7.483 eV |
| ▸ | S43 | Ag | 0.000 | 7.502 eV |
| ▸ | S44 | B1u | 0.011 | 7.523 eV |
| ▸ | S45 | Ag | 0.000 | 7.525 eV |
| ▸ | S46 | Au | 0.000 | 7.535 eV |
| ▸ | S47 | B2u | 0.211 | 7.572 eV |
| ▸ | S48 | B3u | 0.000 | 7.572 eV |
| ▸ | S49 | B3g | 0.000 | 7.656 eV |
| ▸ | S50 | B2g | 0.000 | 7.664 eV |
| ▸ | S51 | B1u | 0.001 | 7.665 eV |
| ▸ | S52 | Ag | 0.000 | 7.736 eV |
| ▸ | S53 | B1g | 0.000 | 7.739 eV |
| ▸ | S54 | B2g | 0.000 | 7.765 eV |
| ▸ | S55 | B3g | 0.000 | 7.897 eV |
| ▸ | S56 | B3u | 0.060 | 7.906 eV |
| ▸ | S57 | B2u | 1.533 | 7.972 eV |
| ▸ | S58 | B2g | 0.000 | 7.985 eV |
| ▸ | S59 | B1u | 0.001 | 7.989 eV |
| ▸ | S60 | B3u | 0.059 | 8.000 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:27:57
Added 2026-09-10 21:18:59
Legacy ID None
System
Full Name Dibenzo[e,l]pyrene
Short Name dibenzo(e,l)pyrene
PubChem CID 9122
Formula C24H14
Mass 302.4 u
Point Group D2h
Orientation xy
Aliases
DIBENZO(E,L)PYRENE (IARC)
dibenzo[fg, op]naphthacene
Dibenzo[fg,op]naphthacene
Dibenzo[fg,op]tetracene
hexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{13,18}.0^{19,23}]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 1661 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix