TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.012 | 4.030 eV |
| ▸ | S2 | A' | 0.380 | 4.107 eV |
| ▸ | S3 | A' | 0.042 | 4.649 eV |
| ▸ | S4 | A' | 0.093 | 4.956 eV |
| ▸ | S5 | A' | 0.494 | 5.250 eV |
| ▸ | S6 | A' | 0.037 | 5.464 eV |
| ▸ | S7 | A" | 0.000 | 5.573 eV |
| ▸ | S8 | A' | 0.008 | 5.701 eV |
| ▸ | S9 | A' | 0.230 | 5.829 eV |
| ▸ | S10 | A' | 0.532 | 5.927 eV |
| ▸ | S11 | A' | 0.219 | 6.093 eV |
| ▸ | S12 | A" | 0.000 | 6.220 eV |
| ▸ | S13 | A' | 0.348 | 6.397 eV |
| ▸ | S14 | A' | 0.129 | 6.429 eV |
| ▸ | S15 | A" | 0.000 | 6.659 eV |
| ▸ | S16 | A' | 0.019 | 6.678 eV |
| ▸ | S17 | A' | 0.785 | 6.770 eV |
| ▸ | S18 | A" | 0.000 | 6.833 eV |
| ▸ | S19 | A" | 0.000 | 6.890 eV |
| ▸ | S20 | A' | 0.050 | 6.958 eV |
| ▸ | S21 | A' | 0.645 | 7.024 eV |
| ▸ | S22 | A" | 0.000 | 7.136 eV |
| ▸ | S23 | A" | 0.000 | 7.173 eV |
| ▸ | S24 | A' | 0.079 | 7.287 eV |
| ▸ | S25 | A" | 0.002 | 7.305 eV |
| ▸ | S26 | A' | 0.331 | 7.369 eV |
| ▸ | S27 | A" | 0.000 | 7.393 eV |
| ▸ | S28 | A" | 0.000 | 7.448 eV |
| ▸ | S29 | A" | 0.000 | 7.478 eV |
| ▸ | S30 | A' | 0.755 | 7.620 eV |
| ▸ | S31 | A" | 0.001 | 7.646 eV |
| ▸ | S32 | A" | 0.001 | 7.667 eV |
| ▸ | S33 | A' | 0.049 | 7.695 eV |
| ▸ | S34 | A" | 0.004 | 7.742 eV |
| ▸ | S35 | A" | 0.001 | 7.765 eV |
| ▸ | S36 | A" | 0.000 | 7.809 eV |
| ▸ | S37 | A" | 0.000 | 7.821 eV |
| ▸ | S38 | A' | 0.536 | 7.836 eV |
| ▸ | S39 | A" | 0.000 | 7.897 eV |
| ▸ | S40 | A" | 0.006 | 7.921 eV |
| ▸ | S41 | A' | 0.008 | 7.925 eV |
| ▸ | S42 | A" | 0.003 | 7.992 eV |
| ▸ | S43 | A' | 0.149 | 7.998 eV |
| ▸ | S44 | A" | 0.000 | 8.018 eV |
| ▸ | S45 | A" | 0.005 | 8.117 eV |
| ▸ | S46 | A' | 0.040 | 8.117 eV |
| ▸ | S47 | A' | 0.216 | 8.154 eV |
| ▸ | S48 | A" | 0.000 | 8.217 eV |
| ▸ | S49 | A" | 0.002 | 8.336 eV |
| ▸ | S50 | A' | 0.119 | 8.365 eV |
| ▸ | S51 | A" | 0.008 | 8.403 eV |
| ▸ | S52 | A' | 0.129 | 8.411 eV |
| ▸ | S53 | A" | 0.002 | 8.439 eV |
| ▸ | S54 | A" | 0.000 | 8.463 eV |
| ▸ | S55 | A" | 0.000 | 8.526 eV |
| ▸ | S56 | A" | 0.002 | 8.536 eV |
| ▸ | S57 | A" | 0.001 | 8.564 eV |
| ▸ | S58 | A' | 0.004 | 8.587 eV |
| ▸ | S59 | A" | 0.002 | 8.637 eV |
| ▸ | S60 | A' | 0.001 | 8.657 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18815.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:07:44
Added 2026-09-10 20:03:30
Legacy ID None
System
Full Name 4-Ethynylpyrene
Short Name 4-ethynylpyrene
PubChem CID 54094439
Formula C18H10
Mass 226.3 u
Point Group Cs
Orientation xy
Aliases 4-Ethynyl 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 |
|---|---|---|---|---|---|---|---|
| 1344 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix