TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.675 | 3.319 eV |
| ▸ | S2 | B2 | 0.001 | 4.004 eV |
| ▸ | S3 | A1 | 0.002 | 4.395 eV |
| ▸ | S4 | B2 | 0.004 | 4.521 eV |
| ▸ | S5 | B2 | 0.015 | 4.815 eV |
| ▸ | S6 | A1 | 0.003 | 4.988 eV |
| ▸ | S7 | A1 | 0.002 | 5.074 eV |
| ▸ | S8 | B2 | 0.000 | 5.143 eV |
| ▸ | S9 | A1 | 0.755 | 5.766 eV |
| ▸ | S10 | B2 | 0.010 | 5.858 eV |
| ▸ | S11 | B2 | 0.266 | 6.257 eV |
| ▸ | S12 | B1 | 0.000 | 6.265 eV |
| ▸ | S13 | A1 | 0.000 | 6.273 eV |
| ▸ | S14 | A2 | 0.000 | 6.294 eV |
| ▸ | S15 | A2 | 0.000 | 6.387 eV |
| ▸ | S16 | A1 | 0.143 | 6.412 eV |
| ▸ | S17 | A1 | 0.002 | 6.482 eV |
| ▸ | S18 | B1 | 0.008 | 6.495 eV |
| ▸ | S19 | A2 | 0.000 | 6.570 eV |
| ▸ | S20 | A1 | 0.000 | 6.704 eV |
| ▸ | S21 | A2 | 0.000 | 6.726 eV |
| ▸ | S22 | B2 | 1.029 | 6.727 eV |
| ▸ | S23 | B2 | 0.025 | 6.792 eV |
| ▸ | S24 | A1 | 0.008 | 6.826 eV |
| ▸ | S25 | B2 | 0.049 | 6.897 eV |
| ▸ | S26 | B2 | 0.497 | 7.055 eV |
| ▸ | S27 | A1 | 0.536 | 7.063 eV |
| ▸ | S28 | B1 | 0.000 | 7.073 eV |
| ▸ | S29 | B1 | 0.003 | 7.111 eV |
| ▸ | S30 | A1 | 0.002 | 7.177 eV |
| ▸ | S31 | B2 | 0.000 | 7.183 eV |
| ▸ | S32 | A2 | 0.000 | 7.239 eV |
| ▸ | S33 | B1 | 0.001 | 7.259 eV |
| ▸ | S34 | B2 | 0.010 | 7.269 eV |
| ▸ | S35 | A1 | 0.753 | 7.270 eV |
| ▸ | S36 | A1 | 0.956 | 7.338 eV |
| ▸ | S37 | B2 | 0.505 | 7.409 eV |
| ▸ | S38 | A2 | 0.000 | 7.452 eV |
| ▸ | S39 | A1 | 0.001 | 7.456 eV |
| ▸ | S40 | B1 | 0.000 | 7.495 eV |
| ▸ | S41 | A2 | 0.000 | 7.579 eV |
| ▸ | S42 | B2 | 0.811 | 7.600 eV |
| ▸ | S43 | A2 | 0.000 | 7.601 eV |
| ▸ | S44 | B1 | 0.004 | 7.693 eV |
| ▸ | S45 | A2 | 0.000 | 7.833 eV |
| ▸ | S46 | A2 | 0.000 | 7.905 eV |
| ▸ | S47 | B1 | 0.001 | 7.920 eV |
| ▸ | S48 | B1 | 0.000 | 7.931 eV |
| ▸ | S49 | A2 | 0.000 | 7.960 eV |
| ▸ | S50 | B1 | 0.008 | 7.979 eV |
| ▸ | S51 | A1 | 0.000 | 7.982 eV |
| ▸ | S52 | A2 | 0.000 | 7.987 eV |
| ▸ | S53 | A2 | 0.000 | 8.001 eV |
| ▸ | S54 | A1 | 0.073 | 8.220 eV |
| ▸ | S55 | B1 | 0.001 | 8.265 eV |
| ▸ | S56 | A2 | 0.000 | 8.276 eV |
| ▸ | S57 | B2 | 0.007 | 8.321 eV |
| ▸ | S58 | A2 | 0.000 | 8.338 eV |
| ▸ | S59 | B1 | 0.006 | 8.368 eV |
| ▸ | S60 | A2 | 0.000 | 8.370 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:01:30
Added 2026-09-10 20:00:39
Legacy ID None
System
Full Name 3,10-Dimethylperylene
Short Name 3,10-dimethylperylene
PubChem CID 10612774
Formula C22H16
Mass 280.4 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1326 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix