TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.599 eV |
| ▸ | S2 | — | 0.000 | 3.599 eV |
| ▸ | S3 | — | 0.352 | 3.720 eV |
| ▸ | S4 | — | 0.018 | 3.902 eV |
| ▸ | S5 | — | 0.002 | 3.908 eV |
| ▸ | S6 | — | 0.015 | 3.973 eV |
| ▸ | S7 | — | 0.002 | 4.175 eV |
| ▸ | S8 | — | 0.068 | 4.192 eV |
| ▸ | S9 | — | 0.021 | 4.321 eV |
| ▸ | S10 | — | 0.103 | 4.334 eV |
| ▸ | S11 | — | 0.800 | 4.405 eV |
| ▸ | S12 | — | 0.098 | 4.481 eV |
| ▸ | S13 | — | 0.439 | 4.603 eV |
| ▸ | S14 | — | 0.021 | 4.672 eV |
| ▸ | S15 | — | 0.036 | 4.695 eV |
| ▸ | S16 | — | 0.016 | 4.724 eV |
| ▸ | S17 | — | 0.009 | 4.729 eV |
| ▸ | S18 | — | 0.006 | 4.736 eV |
| ▸ | S19 | — | 0.018 | 4.740 eV |
| ▸ | S20 | — | 0.032 | 4.743 eV |
| ▸ | S21 | — | 0.111 | 4.760 eV |
| ▸ | S22 | — | 0.358 | 4.785 eV |
| ▸ | S23 | — | 0.108 | 4.823 eV |
| ▸ | S24 | — | 2.149 | 4.847 eV |
| ▸ | S25 | — | 0.023 | 4.904 eV |
| ▸ | S26 | — | 0.051 | 4.925 eV |
| ▸ | S27 | — | 0.253 | 4.930 eV |
| ▸ | S28 | — | 1.329 | 4.943 eV |
| ▸ | S29 | — | 0.303 | 4.948 eV |
| ▸ | S30 | — | 0.710 | 4.961 eV |
| ▸ | S31 | — | 0.041 | 4.980 eV |
| ▸ | S32 | — | 0.011 | 5.063 eV |
| ▸ | S33 | — | 0.004 | 5.074 eV |
| ▸ | S34 | — | 0.002 | 5.191 eV |
| ▸ | S35 | — | 0.007 | 5.193 eV |
| ▸ | S36 | — | 0.000 | 5.202 eV |
| ▸ | S37 | — | 0.003 | 5.205 eV |
| ▸ | S38 | — | 0.397 | 5.263 eV |
| ▸ | S39 | — | 0.004 | 5.265 eV |
| ▸ | S40 | — | 0.232 | 5.268 eV |
| ▸ | S41 | — | 0.000 | 5.390 eV |
| ▸ | S42 | — | 0.000 | 5.394 eV |
| ▸ | S43 | — | 0.000 | 5.421 eV |
| ▸ | S44 | — | 0.000 | 5.425 eV |
| ▸ | S45 | — | 0.000 | 5.447 eV |
| ▸ | S46 | — | 0.000 | 5.448 eV |
| ▸ | S47 | — | 0.000 | 5.460 eV |
| ▸ | S48 | — | 0.001 | 5.475 eV |
| ▸ | S49 | — | 0.000 | 5.476 eV |
| ▸ | S50 | — | 0.064 | 5.552 eV |
| ▸ | S51 | — | 0.003 | 5.622 eV |
| ▸ | S52 | — | 0.029 | 5.646 eV |
| ▸ | S53 | — | 0.003 | 5.700 eV |
| ▸ | S54 | — | 0.002 | 5.705 eV |
| ▸ | S55 | — | 0.001 | 5.719 eV |
| ▸ | S56 | — | 0.001 | 5.721 eV |
| ▸ | S57 | — | 0.018 | 5.737 eV |
| ▸ | S58 | — | 0.043 | 5.744 eV |
| ▸ | S59 | — | 0.037 | 5.763 eV |
| ▸ | S60 | — | 0.072 | 5.776 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -83931.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 12:03:59
Added 2026-09-15 10:38:47
Legacy ID None
System
Full Name 1-(10-Coronen-1-yl-16,16,17,17-tetrafluoro-3-hexacyclo[13.5.2.0^{2,11}.0^{4,9}.0^{12,21}.0^{18,22}]docosa-1(21),2,4,6,8,10,12,14,18(22),19-decaenyl)coronene
Short Name CID59838845
PubChem CID 59838845
Formula C70H30F4
Mass 947.0 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2310 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix