TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.006 | 4.026 eV |
| ▸ | S2 | — | 0.216 | 4.239 eV |
| ▸ | S3 | — | 0.016 | 4.747 eV |
| ▸ | S4 | — | 0.029 | 4.896 eV |
| ▸ | S5 | — | 0.660 | 4.989 eV |
| ▸ | S6 | — | 0.128 | 5.144 eV |
| ▸ | S7 | — | 0.528 | 5.478 eV |
| ▸ | S8 | — | 0.035 | 5.562 eV |
| ▸ | S9 | — | 0.139 | 5.586 eV |
| ▸ | S10 | — | 0.019 | 5.730 eV |
| ▸ | S11 | — | 0.180 | 5.908 eV |
| ▸ | S12 | — | 0.103 | 5.936 eV |
| ▸ | S13 | — | 0.186 | 5.976 eV |
| ▸ | S14 | — | 0.225 | 6.341 eV |
| ▸ | S15 | — | 0.006 | 6.514 eV |
| ▸ | S16 | — | 0.071 | 6.525 eV |
| ▸ | S17 | — | 0.033 | 6.580 eV |
| ▸ | S18 | — | 0.067 | 6.704 eV |
| ▸ | S19 | — | 0.785 | 6.786 eV |
| ▸ | S20 | — | 0.326 | 6.890 eV |
| ▸ | S21 | — | 0.017 | 6.893 eV |
| ▸ | S22 | — | 0.254 | 6.924 eV |
| ▸ | S23 | — | 0.072 | 6.971 eV |
| ▸ | S24 | — | 0.001 | 7.026 eV |
| ▸ | S25 | — | 0.082 | 7.063 eV |
| ▸ | S26 | — | 0.022 | 7.090 eV |
| ▸ | S27 | — | 0.028 | 7.136 eV |
| ▸ | S28 | — | 0.520 | 7.205 eV |
| ▸ | S29 | — | 0.059 | 7.249 eV |
| ▸ | S30 | — | 0.584 | 7.260 eV |
| ▸ | S31 | — | 0.033 | 7.286 eV |
| ▸ | S32 | — | 0.030 | 7.333 eV |
| ▸ | S33 | — | 0.012 | 7.420 eV |
| ▸ | S34 | — | 0.006 | 7.445 eV |
| ▸ | S35 | — | 0.006 | 7.538 eV |
| ▸ | S36 | — | 0.000 | 7.567 eV |
| ▸ | S37 | — | 0.028 | 7.577 eV |
| ▸ | S38 | — | 0.005 | 7.601 eV |
| ▸ | S39 | — | 0.025 | 7.628 eV |
| ▸ | S40 | — | 0.060 | 7.680 eV |
| ▸ | S41 | — | 0.016 | 7.727 eV |
| ▸ | S42 | — | 0.021 | 7.730 eV |
| ▸ | S43 | — | 0.016 | 7.755 eV |
| ▸ | S44 | — | 0.071 | 7.791 eV |
| ▸ | S45 | — | 0.102 | 7.802 eV |
| ▸ | S46 | — | 0.089 | 7.847 eV |
| ▸ | S47 | — | 0.008 | 7.864 eV |
| ▸ | S48 | — | 0.041 | 7.893 eV |
| ▸ | S49 | — | 0.002 | 7.944 eV |
| ▸ | S50 | — | 0.008 | 7.980 eV |
| ▸ | S51 | — | 0.102 | 8.005 eV |
| ▸ | S52 | — | 0.002 | 8.032 eV |
| ▸ | S53 | — | 0.547 | 8.069 eV |
| ▸ | S54 | — | 0.062 | 8.101 eV |
| ▸ | S55 | — | 0.009 | 8.119 eV |
| ▸ | S56 | — | 0.004 | 8.131 eV |
| ▸ | S57 | — | 0.001 | 8.189 eV |
| ▸ | S58 | — | 0.041 | 8.212 eV |
| ▸ | S59 | — | 0.002 | 8.221 eV |
| ▸ | S60 | — | 0.089 | 8.272 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24039.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:58:46
Added 2026-09-10 20:19:26
Legacy ID None
System
Full Name 8-Methoxybenzo[e]pyrene
Short Name 8-methoxybenzo[e]pyrene
PubChem CID 12727110
Formula C21H14O
Mass 282.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1420 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix