TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.271 | 3.737 eV |
| ▸ | S2 | A | 0.000 | 3.754 eV |
| ▸ | S3 | B | 0.005 | 4.374 eV |
| ▸ | S4 | B | 0.021 | 4.733 eV |
| ▸ | S5 | A | 0.692 | 4.959 eV |
| ▸ | S6 | B | 0.391 | 5.030 eV |
| ▸ | S7 | A | 0.089 | 5.094 eV |
| ▸ | S8 | B | 0.062 | 5.250 eV |
| ▸ | S9 | A | 0.034 | 5.289 eV |
| ▸ | S10 | A | 0.042 | 5.444 eV |
| ▸ | S11 | B | 0.358 | 5.625 eV |
| ▸ | S12 | A | 0.001 | 5.722 eV |
| ▸ | S13 | B | 0.014 | 5.929 eV |
| ▸ | S14 | B | 0.011 | 6.154 eV |
| ▸ | S15 | A | 0.037 | 6.247 eV |
| ▸ | S16 | B | 0.004 | 6.282 eV |
| ▸ | S17 | A | 0.260 | 6.315 eV |
| ▸ | S18 | A | 0.070 | 6.464 eV |
| ▸ | S19 | B | 0.000 | 6.483 eV |
| ▸ | S20 | A | 0.380 | 6.529 eV |
| ▸ | S21 | A | 0.180 | 6.554 eV |
| ▸ | S22 | B | 0.001 | 6.601 eV |
| ▸ | S23 | A | 0.003 | 6.655 eV |
| ▸ | S24 | A | 0.000 | 6.805 eV |
| ▸ | S25 | B | 1.194 | 6.868 eV |
| ▸ | S26 | B | 0.110 | 6.899 eV |
| ▸ | S27 | A | 0.123 | 6.962 eV |
| ▸ | S28 | A | 0.000 | 7.034 eV |
| ▸ | S29 | A | 0.005 | 7.096 eV |
| ▸ | S30 | B | 0.003 | 7.103 eV |
| ▸ | S31 | B | 0.257 | 7.149 eV |
| ▸ | S32 | A | 0.008 | 7.155 eV |
| ▸ | S33 | B | 0.221 | 7.195 eV |
| ▸ | S34 | A | 0.001 | 7.234 eV |
| ▸ | S35 | B | 0.032 | 7.262 eV |
| ▸ | S36 | A | 0.568 | 7.286 eV |
| ▸ | S37 | B | 0.038 | 7.363 eV |
| ▸ | S38 | B | 0.018 | 7.366 eV |
| ▸ | S39 | A | 1.703 | 7.398 eV |
| ▸ | S40 | B | 0.073 | 7.407 eV |
| ▸ | S41 | B | 0.008 | 7.455 eV |
| ▸ | S42 | B | 0.029 | 7.478 eV |
| ▸ | S43 | B | 0.012 | 7.509 eV |
| ▸ | S44 | A | 0.007 | 7.543 eV |
| ▸ | S45 | A | 0.003 | 7.552 eV |
| ▸ | S46 | B | 0.090 | 7.600 eV |
| ▸ | S47 | B | 0.016 | 7.615 eV |
| ▸ | S48 | A | 0.024 | 7.616 eV |
| ▸ | S49 | A | 0.045 | 7.676 eV |
| ▸ | S50 | B | 0.136 | 7.687 eV |
| ▸ | S51 | A | 0.083 | 7.701 eV |
| ▸ | S52 | A | 0.009 | 7.747 eV |
| ▸ | S53 | B | 0.001 | 7.783 eV |
| ▸ | S54 | B | 0.003 | 7.831 eV |
| ▸ | S55 | A | 0.000 | 7.846 eV |
| ▸ | S56 | A | 0.002 | 7.896 eV |
| ▸ | S57 | A | 0.039 | 7.964 eV |
| ▸ | S58 | B | 0.115 | 7.968 eV |
| ▸ | S59 | A | 0.003 | 8.003 eV |
| ▸ | S60 | B | 0.033 | 8.029 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25104.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:27:59
Added 2026-09-10 21:20:57
Legacy ID None
System
Full Name 1,2-Dihydrocoronene
Short Name dihydrocoronene
PubChem CID 627429
Formula C24H14
Mass 302.4 u
Point Group C2
Orientation xz
Aliases
Coronene, 1,2-dihydro-
Dihydrocoronen
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 |
|---|---|---|---|---|---|---|---|
| 1670 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix