TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.406 | 3.595 eV |
| ▸ | S2 | — | 0.058 | 3.777 eV |
| ▸ | S3 | — | 0.009 | 4.557 eV |
| ▸ | S4 | — | 0.641 | 4.839 eV |
| ▸ | S5 | — | 0.012 | 4.898 eV |
| ▸ | S6 | — | 0.330 | 5.070 eV |
| ▸ | S7 | — | 0.138 | 5.259 eV |
| ▸ | S8 | — | 0.074 | 5.334 eV |
| ▸ | S9 | — | 1.101 | 5.437 eV |
| ▸ | S10 | — | 0.158 | 5.694 eV |
| ▸ | S11 | — | 0.037 | 5.952 eV |
| ▸ | S12 | — | 0.129 | 6.209 eV |
| ▸ | S13 | — | 0.000 | 6.264 eV |
| ▸ | S14 | — | 0.381 | 6.305 eV |
| ▸ | S15 | — | 0.008 | 6.349 eV |
| ▸ | S16 | — | 0.019 | 6.417 eV |
| ▸ | S17 | — | 0.021 | 6.486 eV |
| ▸ | S18 | — | 0.000 | 6.583 eV |
| ▸ | S19 | — | 0.039 | 6.597 eV |
| ▸ | S20 | — | 0.000 | 6.652 eV |
| ▸ | S21 | — | 0.093 | 6.679 eV |
| ▸ | S22 | — | 0.002 | 6.705 eV |
| ▸ | S23 | — | 0.371 | 6.785 eV |
| ▸ | S24 | — | 0.006 | 6.866 eV |
| ▸ | S25 | — | 0.828 | 6.917 eV |
| ▸ | S26 | — | 0.003 | 7.012 eV |
| ▸ | S27 | — | 0.000 | 7.027 eV |
| ▸ | S28 | — | 0.001 | 7.091 eV |
| ▸ | S29 | — | 0.001 | 7.211 eV |
| ▸ | S30 | — | 0.044 | 7.221 eV |
| ▸ | S31 | — | 0.001 | 7.288 eV |
| ▸ | S32 | — | 0.445 | 7.311 eV |
| ▸ | S33 | — | 0.000 | 7.379 eV |
| ▸ | S34 | — | 0.061 | 7.444 eV |
| ▸ | S35 | — | 0.000 | 7.540 eV |
| ▸ | S36 | — | 0.003 | 7.563 eV |
| ▸ | S37 | — | 0.047 | 7.572 eV |
| ▸ | S38 | — | 0.000 | 7.608 eV |
| ▸ | S39 | — | 0.000 | 7.634 eV |
| ▸ | S40 | — | 0.191 | 7.644 eV |
| ▸ | S41 | — | 0.000 | 7.719 eV |
| ▸ | S42 | — | 0.201 | 7.737 eV |
| ▸ | S43 | — | 0.000 | 7.767 eV |
| ▸ | S44 | — | 0.000 | 7.793 eV |
| ▸ | S45 | — | 0.001 | 7.835 eV |
| ▸ | S46 | — | 0.042 | 7.840 eV |
| ▸ | S47 | — | 0.000 | 7.914 eV |
| ▸ | S48 | — | 0.409 | 7.923 eV |
| ▸ | S49 | — | 0.001 | 7.984 eV |
| ▸ | S50 | — | 0.190 | 7.993 eV |
| ▸ | S51 | — | 0.002 | 8.026 eV |
| ▸ | S52 | — | 0.000 | 8.045 eV |
| ▸ | S53 | — | 0.046 | 8.051 eV |
| ▸ | S54 | — | 0.001 | 8.100 eV |
| ▸ | S55 | — | 0.106 | 8.135 eV |
| ▸ | S56 | — | 0.382 | 8.181 eV |
| ▸ | S57 | — | 0.002 | 8.190 eV |
| ▸ | S58 | — | 0.001 | 8.215 eV |
| ▸ | S59 | — | 0.000 | 8.241 eV |
| ▸ | S60 | — | 0.055 | 8.324 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:58:00
Added 2026-09-10 20:01:58
Legacy ID None
System
Full Name 3,6-Dimethylbenzo[a]pyrene
Short Name 3,6-dimethylbenzo[a]pyrene
PubChem CID 28046
Formula C22H16
Mass 280.4 u
Point Group C1
Orientation xy
Aliases
3,6-Dimethylbenz[a]pyrene
3,6-Dimethylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 3,6-DIMETHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1334 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix