TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.200 | 3.684 eV |
| ▸ | S2 | — | 0.078 | 3.722 eV |
| ▸ | S3 | — | 0.053 | 4.542 eV |
| ▸ | S4 | — | 0.324 | 4.688 eV |
| ▸ | S5 | — | 0.269 | 4.735 eV |
| ▸ | S6 | — | 0.571 | 4.881 eV |
| ▸ | S7 | — | 0.170 | 5.003 eV |
| ▸ | S8 | — | 0.087 | 5.110 eV |
| ▸ | S9 | — | 0.063 | 5.288 eV |
| ▸ | S10 | — | 0.262 | 5.320 eV |
| ▸ | S11 | — | 0.245 | 5.366 eV |
| ▸ | S12 | — | 0.091 | 5.588 eV |
| ▸ | S13 | — | 0.194 | 5.741 eV |
| ▸ | S14 | — | 0.166 | 5.886 eV |
| ▸ | S15 | — | 0.309 | 5.977 eV |
| ▸ | S16 | — | 0.138 | 6.093 eV |
| ▸ | S17 | — | 0.071 | 6.314 eV |
| ▸ | S18 | — | 0.014 | 6.404 eV |
| ▸ | S19 | — | 0.026 | 6.455 eV |
| ▸ | S20 | — | 0.020 | 6.498 eV |
| ▸ | S21 | — | 0.052 | 6.519 eV |
| ▸ | S22 | — | 0.062 | 6.569 eV |
| ▸ | S23 | — | 0.041 | 6.654 eV |
| ▸ | S24 | — | 0.032 | 6.688 eV |
| ▸ | S25 | — | 0.012 | 6.704 eV |
| ▸ | S26 | — | 0.363 | 6.749 eV |
| ▸ | S27 | — | 0.055 | 6.816 eV |
| ▸ | S28 | — | 0.219 | 6.897 eV |
| ▸ | S29 | — | 0.079 | 6.914 eV |
| ▸ | S30 | — | 0.545 | 6.953 eV |
| ▸ | S31 | — | 0.558 | 6.995 eV |
| ▸ | S32 | — | 0.021 | 7.009 eV |
| ▸ | S33 | — | 0.362 | 7.084 eV |
| ▸ | S34 | — | 0.092 | 7.111 eV |
| ▸ | S35 | — | 0.016 | 7.191 eV |
| ▸ | S36 | — | 0.047 | 7.209 eV |
| ▸ | S37 | — | 0.091 | 7.259 eV |
| ▸ | S38 | — | 0.169 | 7.275 eV |
| ▸ | S39 | — | 0.077 | 7.286 eV |
| ▸ | S40 | — | 0.244 | 7.302 eV |
| ▸ | S41 | — | 0.014 | 7.351 eV |
| ▸ | S42 | — | 0.066 | 7.382 eV |
| ▸ | S43 | — | 0.108 | 7.417 eV |
| ▸ | S44 | — | 0.023 | 7.456 eV |
| ▸ | S45 | — | 0.062 | 7.496 eV |
| ▸ | S46 | — | 0.140 | 7.545 eV |
| ▸ | S47 | — | 0.076 | 7.568 eV |
| ▸ | S48 | — | 0.014 | 7.615 eV |
| ▸ | S49 | — | 0.036 | 7.639 eV |
| ▸ | S50 | — | 0.144 | 7.646 eV |
| ▸ | S51 | — | 0.027 | 7.681 eV |
| ▸ | S52 | — | 0.029 | 7.716 eV |
| ▸ | S53 | — | 0.026 | 7.722 eV |
| ▸ | S54 | — | 0.003 | 7.778 eV |
| ▸ | S55 | — | 0.011 | 7.787 eV |
| ▸ | S56 | — | 0.002 | 7.808 eV |
| ▸ | S57 | — | 0.014 | 7.823 eV |
| ▸ | S58 | — | 0.033 | 7.853 eV |
| ▸ | S59 | — | 0.022 | 7.881 eV |
| ▸ | S60 | — | 0.004 | 7.940 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:39:08
Added 2026-09-10 21:14:57
Legacy ID None
System
Full Name Dibenz[a,l]pyrene
Short Name dibenzo(a,l)pyrene
PubChem CID 9119
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xy
Aliases
DB(a,l)P
Dibenzo (a,l) pyrene
Dibenzo[a,l]pyrene
Dibenzo[def,p]chrysene
Dibenzopyrene
hexacyclo[10.10.2.0^{2,7}.0^{8,24}.0^{15,23}.0^{17,22}]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
naphtho[1,2,3,4-pqr]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1648 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix