TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.737 | 3.280 eV |
| ▸ | S2 | — | 0.000 | 3.999 eV |
| ▸ | S3 | — | 0.012 | 4.380 eV |
| ▸ | S4 | — | 0.005 | 4.388 eV |
| ▸ | S5 | — | 0.000 | 4.669 eV |
| ▸ | S6 | — | 0.028 | 4.902 eV |
| ▸ | S7 | — | 0.004 | 5.002 eV |
| ▸ | S8 | — | 0.008 | 5.160 eV |
| ▸ | S9 | — | 0.333 | 5.685 eV |
| ▸ | S10 | — | 0.388 | 5.770 eV |
| ▸ | S11 | — | 0.142 | 5.823 eV |
| ▸ | S12 | — | 0.115 | 6.020 eV |
| ▸ | S13 | — | 0.001 | 6.161 eV |
| ▸ | S14 | — | 0.016 | 6.215 eV |
| ▸ | S15 | — | 0.011 | 6.242 eV |
| ▸ | S16 | — | 0.029 | 6.306 eV |
| ▸ | S17 | — | 0.113 | 6.396 eV |
| ▸ | S18 | — | 0.071 | 6.457 eV |
| ▸ | S19 | — | 0.022 | 6.496 eV |
| ▸ | S20 | — | 1.221 | 6.539 eV |
| ▸ | S21 | — | 0.168 | 6.613 eV |
| ▸ | S22 | — | 0.079 | 6.658 eV |
| ▸ | S23 | — | 0.281 | 6.724 eV |
| ▸ | S24 | — | 0.009 | 6.764 eV |
| ▸ | S25 | — | 0.006 | 6.873 eV |
| ▸ | S26 | — | 0.009 | 6.883 eV |
| ▸ | S27 | — | 0.028 | 6.932 eV |
| ▸ | S28 | — | 0.227 | 7.001 eV |
| ▸ | S29 | — | 0.029 | 7.049 eV |
| ▸ | S30 | — | 0.082 | 7.092 eV |
| ▸ | S31 | — | 0.180 | 7.136 eV |
| ▸ | S32 | — | 0.011 | 7.173 eV |
| ▸ | S33 | — | 0.033 | 7.190 eV |
| ▸ | S34 | — | 0.483 | 7.235 eV |
| ▸ | S35 | — | 0.243 | 7.257 eV |
| ▸ | S36 | — | 0.028 | 7.288 eV |
| ▸ | S37 | — | 0.129 | 7.348 eV |
| ▸ | S38 | — | 0.514 | 7.391 eV |
| ▸ | S39 | — | 0.057 | 7.452 eV |
| ▸ | S40 | — | 0.042 | 7.471 eV |
| ▸ | S41 | — | 0.096 | 7.502 eV |
| ▸ | S42 | — | 0.032 | 7.513 eV |
| ▸ | S43 | — | 0.011 | 7.576 eV |
| ▸ | S44 | — | 0.087 | 7.584 eV |
| ▸ | S45 | — | 0.037 | 7.630 eV |
| ▸ | S46 | — | 0.103 | 7.678 eV |
| ▸ | S47 | — | 0.278 | 7.691 eV |
| ▸ | S48 | — | 0.143 | 7.738 eV |
| ▸ | S49 | — | 0.180 | 7.762 eV |
| ▸ | S50 | — | 0.061 | 7.778 eV |
| ▸ | S51 | — | 0.361 | 7.833 eV |
| ▸ | S52 | — | 0.015 | 7.912 eV |
| ▸ | S53 | — | 0.030 | 7.978 eV |
| ▸ | S54 | — | 0.011 | 7.986 eV |
| ▸ | S55 | — | 0.002 | 8.004 eV |
| ▸ | S56 | — | 0.015 | 8.029 eV |
| ▸ | S57 | — | 0.005 | 8.040 eV |
| ▸ | S58 | — | 0.004 | 8.052 eV |
| ▸ | S59 | — | 0.010 | 8.094 eV |
| ▸ | S60 | — | 0.020 | 8.139 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:45:09
Added 2026-09-10 19:55:01
Legacy ID None
System
Full Name 3-Ethenylperylene
Short Name 3-ethenylperylene
PubChem CID 3829953
Formula C22H14
Mass 278.4 u
Point Group C1
Orientation xy
Aliases 3-vinylperylene
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 |
|---|---|---|---|---|---|---|---|
| 1296 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix