TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.553 eV |
| ▸ | S2 | A' | 0.050 | 3.843 eV |
| ▸ | S3 | A' | 0.329 | 4.614 eV |
| ▸ | S4 | A' | 0.051 | 4.636 eV |
| ▸ | S5 | A' | 0.006 | 4.731 eV |
| ▸ | S6 | A' | 1.168 | 4.816 eV |
| ▸ | S7 | A' | 1.031 | 4.881 eV |
| ▸ | S8 | A' | 0.029 | 5.006 eV |
| ▸ | S9 | A' | 0.042 | 5.083 eV |
| ▸ | S10 | A' | 0.071 | 5.151 eV |
| ▸ | S11 | A' | 0.018 | 5.194 eV |
| ▸ | S12 | A' | 0.009 | 5.570 eV |
| ▸ | S13 | A" | 0.000 | 5.634 eV |
| ▸ | S14 | A' | 0.002 | 5.694 eV |
| ▸ | S15 | A' | 0.021 | 5.773 eV |
| ▸ | S16 | A' | 0.079 | 5.869 eV |
| ▸ | S17 | A' | 0.005 | 5.994 eV |
| ▸ | S18 | A' | 0.001 | 6.055 eV |
| ▸ | S19 | A' | 0.117 | 6.200 eV |
| ▸ | S20 | A' | 0.104 | 6.211 eV |
| ▸ | S21 | A" | 0.000 | 6.241 eV |
| ▸ | S22 | A' | 0.004 | 6.328 eV |
| ▸ | S23 | A' | 0.006 | 6.363 eV |
| ▸ | S24 | A' | 0.026 | 6.409 eV |
| ▸ | S25 | A' | 0.008 | 6.525 eV |
| ▸ | S26 | A' | 0.018 | 6.638 eV |
| ▸ | S27 | A" | 0.000 | 6.689 eV |
| ▸ | S28 | A" | 0.000 | 6.743 eV |
| ▸ | S29 | A' | 0.140 | 6.751 eV |
| ▸ | S30 | A" | 0.000 | 6.797 eV |
| ▸ | S31 | A' | 0.868 | 6.813 eV |
| ▸ | S32 | A' | 0.018 | 6.844 eV |
| ▸ | S33 | A" | 0.000 | 6.894 eV |
| ▸ | S34 | A' | 0.614 | 6.947 eV |
| ▸ | S35 | A" | 0.000 | 7.004 eV |
| ▸ | S36 | A' | 0.819 | 7.010 eV |
| ▸ | S37 | A' | 0.422 | 7.108 eV |
| ▸ | S38 | A" | 0.000 | 7.114 eV |
| ▸ | S39 | A" | 0.000 | 7.136 eV |
| ▸ | S40 | A' | 0.803 | 7.165 eV |
| ▸ | S41 | A" | 0.001 | 7.226 eV |
| ▸ | S42 | A' | 0.050 | 7.309 eV |
| ▸ | S43 | A" | 0.001 | 7.345 eV |
| ▸ | S44 | A' | 0.459 | 7.358 eV |
| ▸ | S45 | A" | 0.002 | 7.399 eV |
| ▸ | S46 | A' | 0.353 | 7.406 eV |
| ▸ | S47 | A" | 0.000 | 7.418 eV |
| ▸ | S48 | A" | 0.001 | 7.464 eV |
| ▸ | S49 | A" | 0.003 | 7.515 eV |
| ▸ | S50 | A' | 0.167 | 7.519 eV |
| ▸ | S51 | A" | 0.001 | 7.562 eV |
| ▸ | S52 | A' | 0.477 | 7.572 eV |
| ▸ | S53 | A" | 0.000 | 7.585 eV |
| ▸ | S54 | A" | 0.000 | 7.620 eV |
| ▸ | S55 | A' | 0.372 | 7.628 eV |
| ▸ | S56 | A" | 0.001 | 7.653 eV |
| ▸ | S57 | A" | 0.002 | 7.665 eV |
| ▸ | S58 | A' | 0.586 | 7.696 eV |
| ▸ | S59 | A' | 0.527 | 7.711 eV |
| ▸ | S60 | A" | 0.004 | 7.712 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27144.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:53:00
Added 2026-09-10 19:24:36
Legacy ID None
System
Full Name 1-Ethynylcoronene
Short Name 1-ethynylcoronene
PubChem CID 71409411
Formula C26H12
Mass 324.4 u
Point Group Cs
Orientation xy
Aliases Ethinylcoronen
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 |
|---|---|---|---|---|---|---|---|
| 1132 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix