TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.014 | 3.363 eV |
| ▸ | S2 | B3u | 0.573 | 3.651 eV |
| ▸ | S3 | B1g | 0.000 | 4.116 eV |
| ▸ | S4 | B2u | 0.046 | 4.479 eV |
| ▸ | S5 | Ag | 0.000 | 4.512 eV |
| ▸ | S6 | B1g | 0.000 | 4.542 eV |
| ▸ | S7 | B3u | 1.427 | 4.625 eV |
| ▸ | S8 | Ag | 0.000 | 4.990 eV |
| ▸ | S9 | B2u | 0.093 | 5.096 eV |
| ▸ | S10 | B3u | 0.139 | 5.411 eV |
| ▸ | S11 | Ag | 0.000 | 5.464 eV |
| ▸ | S12 | B1g | 0.000 | 5.607 eV |
| ▸ | S13 | B1g | 0.000 | 5.756 eV |
| ▸ | S14 | B3u | 0.642 | 5.817 eV |
| ▸ | S15 | B2u | 0.501 | 5.902 eV |
| ▸ | S16 | B1g | 0.000 | 5.919 eV |
| ▸ | S17 | B3u | 0.043 | 5.986 eV |
| ▸ | S18 | Ag | 0.000 | 6.299 eV |
| ▸ | S19 | B3u | 0.336 | 6.347 eV |
| ▸ | S20 | B2u | 0.362 | 6.373 eV |
| ▸ | S21 | B1g | 0.000 | 6.414 eV |
| ▸ | S22 | B1u | 0.000 | 6.424 eV |
| ▸ | S23 | Au | 0.000 | 6.439 eV |
| ▸ | S24 | B3g | 0.000 | 6.476 eV |
| ▸ | S25 | Ag | 0.000 | 6.519 eV |
| ▸ | S26 | B2g | 0.000 | 6.549 eV |
| ▸ | S27 | B3u | 0.386 | 6.684 eV |
| ▸ | S28 | B2u | 0.024 | 6.741 eV |
| ▸ | S29 | B1g | 0.000 | 6.835 eV |
| ▸ | S30 | B2u | 0.743 | 6.856 eV |
| ▸ | S31 | Ag | 0.000 | 6.901 eV |
| ▸ | S32 | B3u | 0.360 | 6.958 eV |
| ▸ | S33 | B2u | 0.115 | 7.001 eV |
| ▸ | S34 | Au | 0.000 | 7.010 eV |
| ▸ | S35 | B3g | 0.000 | 7.048 eV |
| ▸ | S36 | Ag | 0.000 | 7.098 eV |
| ▸ | S37 | B1u | 0.001 | 7.098 eV |
| ▸ | S38 | Au | 0.000 | 7.138 eV |
| ▸ | S39 | B2g | 0.000 | 7.174 eV |
| ▸ | S40 | B1g | 0.000 | 7.195 eV |
| ▸ | S41 | B2u | 0.337 | 7.239 eV |
| ▸ | S42 | B1u | 0.002 | 7.267 eV |
| ▸ | S43 | B2u | 0.484 | 7.345 eV |
| ▸ | S44 | Au | 0.000 | 7.379 eV |
| ▸ | S45 | Ag | 0.000 | 7.395 eV |
| ▸ | S46 | B3u | 0.003 | 7.416 eV |
| ▸ | S47 | B3g | 0.000 | 7.439 eV |
| ▸ | S48 | B1u | 0.000 | 7.514 eV |
| ▸ | S49 | B2g | 0.000 | 7.539 eV |
| ▸ | S50 | B2g | 0.000 | 7.572 eV |
| ▸ | S51 | B1u | 0.010 | 7.607 eV |
| ▸ | S52 | Ag | 0.000 | 7.634 eV |
| ▸ | S53 | B2u | 0.778 | 7.635 eV |
| ▸ | S54 | B3g | 0.000 | 7.699 eV |
| ▸ | S55 | Au | 0.000 | 7.704 eV |
| ▸ | S56 | B3u | 0.460 | 7.734 eV |
| ▸ | S57 | B3u | 0.095 | 7.757 eV |
| ▸ | S58 | Ag | 0.000 | 7.764 eV |
| ▸ | S59 | B3g | 0.000 | 7.866 eV |
| ▸ | S60 | B2g | 0.000 | 7.892 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27176.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:24:51
Added 2026-09-10 20:53:32
Legacy ID None
System
Full Name Acenaphth[1,2-k]fluoranthene
Short Name acenaphth[1,2-k]fluoranthene
PubChem CID 22639644
Formula C26H14
Mass 326.4 u
Point Group D2h
Orientation xy
Aliases heptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1553 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix