TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.085 | 3.578 eV |
| ▸ | S2 | A1 | 0.005 | 3.769 eV |
| ▸ | S3 | A1 | 0.022 | 3.850 eV |
| ▸ | S4 | B2 | 1.070 | 4.087 eV |
| ▸ | S5 | A1 | 0.041 | 4.488 eV |
| ▸ | S6 | B2 | 0.005 | 4.550 eV |
| ▸ | S7 | A1 | 0.049 | 4.939 eV |
| ▸ | S8 | B2 | 0.035 | 4.961 eV |
| ▸ | S9 | A1 | 0.003 | 5.212 eV |
| ▸ | S10 | B2 | 0.306 | 5.326 eV |
| ▸ | S11 | A1 | 0.006 | 5.462 eV |
| ▸ | S12 | B2 | 0.123 | 5.473 eV |
| ▸ | S13 | A1 | 0.023 | 5.574 eV |
| ▸ | S14 | B2 | 0.067 | 5.695 eV |
| ▸ | S15 | B2 | 0.010 | 5.814 eV |
| ▸ | S16 | A1 | 0.060 | 5.887 eV |
| ▸ | S17 | A1 | 0.516 | 6.057 eV |
| ▸ | S18 | B2 | 0.386 | 6.090 eV |
| ▸ | S19 | A1 | 0.007 | 6.399 eV |
| ▸ | S20 | B2 | 0.045 | 6.426 eV |
| ▸ | S21 | A2 | 0.000 | 6.436 eV |
| ▸ | S22 | B1 | 0.001 | 6.466 eV |
| ▸ | S23 | B2 | 1.134 | 6.509 eV |
| ▸ | S24 | B1 | 0.000 | 6.528 eV |
| ▸ | S25 | A2 | 0.000 | 6.554 eV |
| ▸ | S26 | A1 | 0.085 | 6.595 eV |
| ▸ | S27 | B2 | 0.070 | 6.652 eV |
| ▸ | S28 | B2 | 0.124 | 6.699 eV |
| ▸ | S29 | A1 | 0.525 | 6.745 eV |
| ▸ | S30 | A1 | 0.553 | 6.758 eV |
| ▸ | S31 | B2 | 0.035 | 6.878 eV |
| ▸ | S32 | A1 | 0.232 | 6.888 eV |
| ▸ | S33 | A1 | 0.013 | 7.074 eV |
| ▸ | S34 | B1 | 0.000 | 7.084 eV |
| ▸ | S35 | A2 | 0.000 | 7.085 eV |
| ▸ | S36 | A2 | 0.000 | 7.097 eV |
| ▸ | S37 | B2 | 0.024 | 7.121 eV |
| ▸ | S38 | B1 | 0.002 | 7.144 eV |
| ▸ | S39 | B1 | 0.003 | 7.209 eV |
| ▸ | S40 | B2 | 0.367 | 7.215 eV |
| ▸ | S41 | A1 | 0.232 | 7.263 eV |
| ▸ | S42 | A2 | 0.000 | 7.331 eV |
| ▸ | S43 | A1 | 0.687 | 7.366 eV |
| ▸ | S44 | B2 | 0.015 | 7.369 eV |
| ▸ | S45 | B1 | 0.000 | 7.378 eV |
| ▸ | S46 | B2 | 0.450 | 7.428 eV |
| ▸ | S47 | A2 | 0.000 | 7.431 eV |
| ▸ | S48 | B1 | 0.000 | 7.527 eV |
| ▸ | S49 | A2 | 0.000 | 7.587 eV |
| ▸ | S50 | A1 | 0.016 | 7.600 eV |
| ▸ | S51 | A1 | 0.195 | 7.619 eV |
| ▸ | S52 | B2 | 0.033 | 7.633 eV |
| ▸ | S53 | B2 | 0.039 | 7.655 eV |
| ▸ | S54 | A2 | 0.000 | 7.659 eV |
| ▸ | S55 | B1 | 0.000 | 7.677 eV |
| ▸ | S56 | B1 | 0.000 | 7.723 eV |
| ▸ | S57 | A2 | 0.000 | 7.733 eV |
| ▸ | S58 | A1 | 0.008 | 7.747 eV |
| ▸ | S59 | A1 | 0.366 | 7.831 eV |
| ▸ | S60 | B2 | 0.006 | 7.832 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27176.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:12:09
Added 2026-09-10 20:53:52
Legacy ID None
System
Full Name Acenaphtho[1,2-j]fluoranthene
Short Name acenaphtho(1,2-j)fluoranthene
PubChem CID 629869
Formula C26H14
Mass 326.4 u
Point Group C2v
Orientation yz
Aliases heptacyclo[15.7.1.1^{4,8}.0^{2,16}.0^{3,13}.0^{21,25}.0^{12,26}]hexacosa-1(24),2(16),3(13),4,6,8(26),9,11,14,17,19,21(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 |
|---|---|---|---|---|---|---|---|
| 1554 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix