TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.083 | 3.978 eV |
| ▸ | S2 | — | 0.532 | 4.015 eV |
| ▸ | S3 | — | 0.006 | 4.709 eV |
| ▸ | S4 | — | 0.002 | 5.084 eV |
| ▸ | S5 | — | 0.561 | 5.206 eV |
| ▸ | S6 | — | 0.038 | 5.408 eV |
| ▸ | S7 | — | 0.250 | 5.629 eV |
| ▸ | S8 | — | 0.382 | 5.765 eV |
| ▸ | S9 | — | 0.002 | 5.859 eV |
| ▸ | S10 | — | 0.549 | 5.958 eV |
| ▸ | S11 | — | 0.008 | 6.295 eV |
| ▸ | S12 | — | 0.010 | 6.478 eV |
| ▸ | S13 | — | 0.178 | 6.517 eV |
| ▸ | S14 | — | 0.182 | 6.634 eV |
| ▸ | S15 | — | 0.002 | 6.670 eV |
| ▸ | S16 | — | 0.017 | 6.706 eV |
| ▸ | S17 | — | 0.031 | 6.794 eV |
| ▸ | S18 | — | 0.007 | 6.815 eV |
| ▸ | S19 | — | 0.002 | 6.925 eV |
| ▸ | S20 | — | 0.765 | 7.049 eV |
| ▸ | S21 | — | 0.504 | 7.107 eV |
| ▸ | S22 | — | 0.015 | 7.179 eV |
| ▸ | S23 | — | 0.003 | 7.230 eV |
| ▸ | S24 | — | 0.128 | 7.242 eV |
| ▸ | S25 | — | 0.026 | 7.336 eV |
| ▸ | S26 | — | 0.111 | 7.409 eV |
| ▸ | S27 | — | 0.015 | 7.475 eV |
| ▸ | S28 | — | 0.634 | 7.555 eV |
| ▸ | S29 | — | 0.024 | 7.575 eV |
| ▸ | S30 | — | 0.071 | 7.592 eV |
| ▸ | S31 | — | 0.003 | 7.623 eV |
| ▸ | S32 | — | 0.221 | 7.705 eV |
| ▸ | S33 | — | 0.156 | 7.730 eV |
| ▸ | S34 | — | 0.004 | 7.803 eV |
| ▸ | S35 | — | 0.011 | 7.846 eV |
| ▸ | S36 | — | 0.005 | 7.854 eV |
| ▸ | S37 | — | 0.013 | 7.884 eV |
| ▸ | S38 | — | 0.008 | 7.957 eV |
| ▸ | S39 | — | 0.012 | 7.991 eV |
| ▸ | S40 | — | 0.018 | 7.997 eV |
| ▸ | S41 | — | 0.029 | 8.009 eV |
| ▸ | S42 | — | 0.041 | 8.039 eV |
| ▸ | S43 | — | 0.013 | 8.078 eV |
| ▸ | S44 | — | 0.046 | 8.110 eV |
| ▸ | S45 | — | 0.096 | 8.194 eV |
| ▸ | S46 | — | 0.109 | 8.258 eV |
| ▸ | S47 | — | 0.214 | 8.291 eV |
| ▸ | S48 | — | 0.022 | 8.338 eV |
| ▸ | S49 | — | 0.031 | 8.360 eV |
| ▸ | S50 | — | 0.028 | 8.410 eV |
| ▸ | S51 | — | 0.025 | 8.423 eV |
| ▸ | S52 | — | 0.007 | 8.464 eV |
| ▸ | S53 | — | 0.012 | 8.499 eV |
| ▸ | S54 | — | 0.011 | 8.528 eV |
| ▸ | S55 | — | 0.007 | 8.559 eV |
| ▸ | S56 | — | 0.012 | 8.595 eV |
| ▸ | S57 | — | 0.046 | 8.638 eV |
| ▸ | S58 | — | 0.010 | 8.655 eV |
| ▸ | S59 | — | 0.007 | 8.686 eV |
| ▸ | S60 | — | 0.009 | 8.696 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18848.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:29:53
Added 2026-09-10 19:23:53
Legacy ID None
System
Full Name 1-Ethenylpyrene
Short Name 1-ethenylpyrene
PubChem CID 146322
Formula C18H12
Mass 228.3 u
Point Group C1
Orientation xy
Aliases
1-Vinylpyrene
3-Vinylpyrene
Pyrene, 1-ethenyl-
Pyrene, 3-vinyl-
Pyrene, ethenyl-
VINYLPYRENE, 1-
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 |
|---|---|---|---|---|---|---|---|
| 1129 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix