TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.398 | 3.620 eV |
| ▸ | S2 | — | 0.020 | 3.756 eV |
| ▸ | S3 | — | 0.019 | 4.503 eV |
| ▸ | S4 | — | 0.195 | 4.825 eV |
| ▸ | S5 | — | 0.587 | 4.944 eV |
| ▸ | S6 | — | 0.050 | 5.090 eV |
| ▸ | S7 | — | 0.879 | 5.199 eV |
| ▸ | S8 | — | 0.127 | 5.289 eV |
| ▸ | S9 | — | 0.839 | 5.436 eV |
| ▸ | S10 | — | 0.157 | 5.597 eV |
| ▸ | S11 | — | 0.068 | 5.908 eV |
| ▸ | S12 | — | 0.014 | 5.999 eV |
| ▸ | S13 | — | 0.131 | 6.173 eV |
| ▸ | S14 | — | 0.010 | 6.176 eV |
| ▸ | S15 | — | 0.191 | 6.320 eV |
| ▸ | S16 | — | 0.001 | 6.390 eV |
| ▸ | S17 | — | 0.000 | 6.403 eV |
| ▸ | S18 | — | 0.016 | 6.460 eV |
| ▸ | S19 | — | 0.015 | 6.474 eV |
| ▸ | S20 | — | 0.008 | 6.523 eV |
| ▸ | S21 | — | 0.010 | 6.706 eV |
| ▸ | S22 | — | 0.643 | 6.719 eV |
| ▸ | S23 | — | 0.112 | 6.777 eV |
| ▸ | S24 | — | 0.010 | 6.806 eV |
| ▸ | S25 | — | 0.004 | 6.877 eV |
| ▸ | S26 | — | 0.080 | 6.892 eV |
| ▸ | S27 | — | 0.468 | 6.966 eV |
| ▸ | S28 | — | 0.061 | 6.981 eV |
| ▸ | S29 | — | 0.091 | 7.077 eV |
| ▸ | S30 | — | 0.006 | 7.098 eV |
| ▸ | S31 | — | 0.099 | 7.108 eV |
| ▸ | S32 | — | 0.007 | 7.181 eV |
| ▸ | S33 | — | 0.055 | 7.200 eV |
| ▸ | S34 | — | 0.157 | 7.261 eV |
| ▸ | S35 | — | 0.053 | 7.273 eV |
| ▸ | S36 | — | 0.004 | 7.434 eV |
| ▸ | S37 | — | 0.083 | 7.456 eV |
| ▸ | S38 | — | 0.134 | 7.489 eV |
| ▸ | S39 | — | 0.020 | 7.519 eV |
| ▸ | S40 | — | 0.097 | 7.566 eV |
| ▸ | S41 | — | 0.008 | 7.573 eV |
| ▸ | S42 | — | 0.002 | 7.617 eV |
| ▸ | S43 | — | 0.018 | 7.637 eV |
| ▸ | S44 | — | 0.011 | 7.657 eV |
| ▸ | S45 | — | 0.000 | 7.696 eV |
| ▸ | S46 | — | 0.093 | 7.730 eV |
| ▸ | S47 | — | 0.133 | 7.739 eV |
| ▸ | S48 | — | 0.018 | 7.813 eV |
| ▸ | S49 | — | 0.218 | 7.838 eV |
| ▸ | S50 | — | 0.014 | 7.861 eV |
| ▸ | S51 | — | 0.005 | 7.900 eV |
| ▸ | S52 | — | 0.285 | 7.941 eV |
| ▸ | S53 | — | 0.060 | 7.950 eV |
| ▸ | S54 | — | 0.017 | 7.972 eV |
| ▸ | S55 | — | 0.063 | 7.979 eV |
| ▸ | S56 | — | 0.089 | 8.025 eV |
| ▸ | S57 | — | 0.013 | 8.094 eV |
| ▸ | S58 | — | 0.045 | 8.109 eV |
| ▸ | S59 | — | 0.087 | 8.118 eV |
| ▸ | S60 | — | 0.042 | 8.164 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27156.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:40:01
Added 2026-09-10 21:21:45
Legacy ID None
System
Full Name 1,2-Dimethoxybenzo[a]pyrene
Short Name dimethoxybenzo(a)pyrene
PubChem CID 85703665
Formula C22H16O2
Mass 312.4 u
Point Group C1
Orientation xy
Aliases dimethoxybenzo[a]pyrene
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 |
|---|---|---|---|---|---|---|---|
| 1673 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix