TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.328 | 3.740 eV |
| ▸ | S2 | A' | 0.083 | 3.831 eV |
| ▸ | S3 | A' | 0.019 | 4.615 eV |
| ▸ | S4 | A' | 0.013 | 4.979 eV |
| ▸ | S5 | A' | 0.544 | 5.000 eV |
| ▸ | S6 | A' | 0.265 | 5.172 eV |
| ▸ | S7 | A' | 0.243 | 5.332 eV |
| ▸ | S8 | A' | 0.100 | 5.361 eV |
| ▸ | S9 | A' | 1.134 | 5.479 eV |
| ▸ | S10 | A' | 0.155 | 5.723 eV |
| ▸ | S11 | A' | 0.050 | 5.971 eV |
| ▸ | S12 | A' | 0.282 | 6.356 eV |
| ▸ | S13 | A' | 0.202 | 6.378 eV |
| ▸ | S14 | A" | 0.000 | 6.407 eV |
| ▸ | S15 | A' | 0.012 | 6.471 eV |
| ▸ | S16 | A' | 0.038 | 6.575 eV |
| ▸ | S17 | A' | 0.039 | 6.648 eV |
| ▸ | S18 | A" | 0.000 | 6.658 eV |
| ▸ | S19 | A" | 0.000 | 6.727 eV |
| ▸ | S20 | A" | 0.001 | 6.794 eV |
| ▸ | S21 | A' | 0.342 | 6.810 eV |
| ▸ | S22 | A' | 0.641 | 6.835 eV |
| ▸ | S23 | A" | 0.001 | 6.908 eV |
| ▸ | S24 | A' | 0.010 | 6.915 eV |
| ▸ | S25 | A" | 0.000 | 7.133 eV |
| ▸ | S26 | A' | 0.333 | 7.135 eV |
| ▸ | S27 | A' | 0.013 | 7.278 eV |
| ▸ | S28 | A" | 0.001 | 7.287 eV |
| ▸ | S29 | A" | 0.000 | 7.299 eV |
| ▸ | S30 | A" | 0.000 | 7.322 eV |
| ▸ | S31 | A' | 0.428 | 7.403 eV |
| ▸ | S32 | A" | 0.000 | 7.460 eV |
| ▸ | S33 | A' | 0.107 | 7.536 eV |
| ▸ | S34 | A" | 0.000 | 7.605 eV |
| ▸ | S35 | A' | 0.285 | 7.639 eV |
| ▸ | S36 | A" | 0.001 | 7.689 eV |
| ▸ | S37 | A" | 0.002 | 7.698 eV |
| ▸ | S38 | A' | 0.041 | 7.711 eV |
| ▸ | S39 | A" | 0.001 | 7.759 eV |
| ▸ | S40 | A" | 0.001 | 7.780 eV |
| ▸ | S41 | A' | 0.094 | 7.844 eV |
| ▸ | S42 | A" | 0.001 | 7.856 eV |
| ▸ | S43 | A" | 0.003 | 7.875 eV |
| ▸ | S44 | A" | 0.000 | 7.917 eV |
| ▸ | S45 | A' | 0.603 | 7.945 eV |
| ▸ | S46 | A" | 0.002 | 7.987 eV |
| ▸ | S47 | A" | 0.000 | 8.025 eV |
| ▸ | S48 | A' | 0.211 | 8.033 eV |
| ▸ | S49 | A' | 0.053 | 8.069 eV |
| ▸ | S50 | A" | 0.000 | 8.109 eV |
| ▸ | S51 | A' | 0.015 | 8.167 eV |
| ▸ | S52 | A" | 0.000 | 8.192 eV |
| ▸ | S53 | A' | 0.071 | 8.203 eV |
| ▸ | S54 | A" | 0.005 | 8.243 eV |
| ▸ | S55 | A" | 0.003 | 8.270 eV |
| ▸ | S56 | A' | 0.331 | 8.344 eV |
| ▸ | S57 | A" | 0.000 | 8.349 eV |
| ▸ | S58 | A" | 0.002 | 8.404 eV |
| ▸ | S59 | A' | 0.044 | 8.440 eV |
| ▸ | S60 | A" | 0.007 | 8.455 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20923.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:44:36
Added 2026-09-10 20:57:57
Legacy ID None
System
Full Name 7,8-Dideuteriobenzo[a]pyrene
Short Name benzo(a)pyrene-7,8-d2
PubChem CID 6911868
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases Benzo[a]pyrene-7,8-d2
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 |
|---|---|---|---|---|---|---|---|
| 1575 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix