TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.020 | 3.386 eV |
| ▸ | S2 | B3u | 0.594 | 3.611 eV |
| ▸ | S3 | B1g | 0.000 | 4.146 eV |
| ▸ | S4 | Ag | 0.000 | 4.468 eV |
| ▸ | S5 | B2u | 0.075 | 4.474 eV |
| ▸ | S6 | B1g | 0.000 | 4.544 eV |
| ▸ | S7 | B3u | 1.210 | 4.703 eV |
| ▸ | S8 | Ag | 0.000 | 4.944 eV |
| ▸ | S9 | B2u | 0.001 | 5.095 eV |
| ▸ | S10 | B1u | 0.001 | 5.281 eV |
| ▸ | S11 | B3g | 0.000 | 5.284 eV |
| ▸ | S12 | Ag | 0.000 | 5.387 eV |
| ▸ | S13 | B3u | 0.223 | 5.393 eV |
| ▸ | S14 | B1g | 0.000 | 5.482 eV |
| ▸ | S15 | B1u | 0.000 | 5.564 eV |
| ▸ | S16 | B3g | 0.000 | 5.566 eV |
| ▸ | S17 | B2g | 0.000 | 5.610 eV |
| ▸ | S18 | B2u | 0.043 | 5.624 eV |
| ▸ | S19 | Au | 0.000 | 5.671 eV |
| ▸ | S20 | Ag | 0.000 | 5.673 eV |
| ▸ | S21 | B1g | 0.000 | 5.711 eV |
| ▸ | S22 | B3u | 0.065 | 5.729 eV |
| ▸ | S23 | B3u | 0.481 | 5.784 eV |
| ▸ | S24 | B1g | 0.000 | 5.785 eV |
| ▸ | S25 | B3g | 0.000 | 5.793 eV |
| ▸ | S26 | B2u | 0.272 | 5.835 eV |
| ▸ | S27 | B1u | 0.000 | 5.854 eV |
| ▸ | S28 | B3u | 0.001 | 5.909 eV |
| ▸ | S29 | B2u | 0.218 | 5.952 eV |
| ▸ | S30 | B1g | 0.000 | 5.976 eV |
| ▸ | S31 | Ag | 0.000 | 6.065 eV |
| ▸ | S32 | B2g | 0.000 | 6.078 eV |
| ▸ | S33 | Au | 0.000 | 6.080 eV |
| ▸ | S34 | B2u | 0.128 | 6.326 eV |
| ▸ | S35 | Ag | 0.000 | 6.349 eV |
| ▸ | S36 | B3u | 0.273 | 6.355 eV |
| ▸ | S37 | B2u | 0.105 | 6.364 eV |
| ▸ | S38 | Ag | 0.000 | 6.382 eV |
| ▸ | S39 | B1g | 0.000 | 6.387 eV |
| ▸ | S40 | Au | 0.000 | 6.392 eV |
| ▸ | S41 | B1u | 0.000 | 6.427 eV |
| ▸ | S42 | B3g | 0.000 | 6.461 eV |
| ▸ | S43 | Ag | 0.000 | 6.481 eV |
| ▸ | S44 | B2g | 0.000 | 6.504 eV |
| ▸ | S45 | B3u | 0.109 | 6.545 eV |
| ▸ | S46 | B1g | 0.000 | 6.589 eV |
| ▸ | S47 | B3u | 0.424 | 6.633 eV |
| ▸ | S48 | B2u | 0.961 | 6.676 eV |
| ▸ | S49 | Au | 0.000 | 6.718 eV |
| ▸ | S50 | B2u | 0.030 | 6.740 eV |
| ▸ | S51 | B2g | 0.000 | 6.761 eV |
| ▸ | S52 | B1u | 0.012 | 6.776 eV |
| ▸ | S53 | Ag | 0.000 | 6.788 eV |
| ▸ | S54 | B1g | 0.000 | 6.807 eV |
| ▸ | S55 | B3g | 0.000 | 6.828 eV |
| ▸ | S56 | Ag | 0.000 | 6.887 eV |
| ▸ | S57 | B2u | 1.277 | 6.891 eV |
| ▸ | S58 | B2g | 0.000 | 6.920 eV |
| ▸ | S59 | B3u | 0.204 | 6.933 eV |
| ▸ | S60 | B3g | 0.000 | 6.998 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39749.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:25:06
Added 2026-09-14 07:26:20
Legacy ID None
System
Full Name 7,14-Diphenylacenaphtho[1,2-k]fluoranthene
Short Name CID13263090
PubChem CID 13263090
Formula C38H22
Mass 478.6 u
Point Group D2h
Orientation xy
Aliases
3,15-diphenylheptacyclo[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
7,14-diphenyl-acenaphth[1,2-k]fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 1848 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix