TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.195 | 2.786 eV |
| ▸ | S2 | A' | 0.048 | 3.445 eV |
| ▸ | S3 | A' | 0.032 | 3.769 eV |
| ▸ | S4 | A' | 0.006 | 4.065 eV |
| ▸ | S5 | A' | 0.009 | 4.240 eV |
| ▸ | S6 | A' | 0.668 | 4.746 eV |
| ▸ | S7 | A' | 0.005 | 4.931 eV |
| ▸ | S8 | A' | 1.384 | 5.008 eV |
| ▸ | S9 | A' | 0.278 | 5.238 eV |
| ▸ | S10 | A' | 0.428 | 5.407 eV |
| ▸ | S11 | A' | 0.390 | 5.606 eV |
| ▸ | S12 | A' | 0.106 | 5.660 eV |
| ▸ | S13 | A' | 0.593 | 5.731 eV |
| ▸ | S14 | A' | 0.062 | 5.851 eV |
| ▸ | S15 | A" | 0.000 | 5.889 eV |
| ▸ | S16 | A' | 0.037 | 6.015 eV |
| ▸ | S17 | A" | 0.000 | 6.055 eV |
| ▸ | S18 | A' | 0.173 | 6.123 eV |
| ▸ | S19 | A' | 0.165 | 6.208 eV |
| ▸ | S20 | A' | 0.288 | 6.343 eV |
| ▸ | S21 | A" | 0.000 | 6.358 eV |
| ▸ | S22 | A' | 0.250 | 6.416 eV |
| ▸ | S23 | A" | 0.000 | 6.421 eV |
| ▸ | S24 | A" | 0.000 | 6.499 eV |
| ▸ | S25 | A' | 0.275 | 6.509 eV |
| ▸ | S26 | A' | 0.087 | 6.592 eV |
| ▸ | S27 | A' | 0.117 | 6.681 eV |
| ▸ | S28 | A" | 0.000 | 6.726 eV |
| ▸ | S29 | A' | 0.074 | 6.749 eV |
| ▸ | S30 | A" | 0.000 | 6.784 eV |
| ▸ | S31 | A' | 0.118 | 6.848 eV |
| ▸ | S32 | A" | 0.000 | 6.910 eV |
| ▸ | S33 | A' | 0.062 | 6.957 eV |
| ▸ | S34 | A" | 0.000 | 6.984 eV |
| ▸ | S35 | A' | 0.115 | 7.024 eV |
| ▸ | S36 | A' | 0.565 | 7.100 eV |
| ▸ | S37 | A" | 0.000 | 7.142 eV |
| ▸ | S38 | A" | 0.000 | 7.178 eV |
| ▸ | S39 | A' | 0.061 | 7.249 eV |
| ▸ | S40 | A' | 0.032 | 7.337 eV |
| ▸ | S41 | A" | 0.002 | 7.373 eV |
| ▸ | S42 | A' | 0.138 | 7.407 eV |
| ▸ | S43 | A" | 0.000 | 7.439 eV |
| ▸ | S44 | A' | 0.071 | 7.446 eV |
| ▸ | S45 | A" | 0.000 | 7.504 eV |
| ▸ | S46 | A" | 0.000 | 7.522 eV |
| ▸ | S47 | A' | 0.071 | 7.560 eV |
| ▸ | S48 | A" | 0.002 | 7.617 eV |
| ▸ | S49 | A' | 0.026 | 7.629 eV |
| ▸ | S50 | A" | 0.002 | 7.658 eV |
| ▸ | S51 | A' | 0.050 | 7.714 eV |
| ▸ | S52 | A" | 0.002 | 7.724 eV |
| ▸ | S53 | A' | 0.073 | 7.786 eV |
| ▸ | S54 | A" | 0.001 | 7.791 eV |
| ▸ | S55 | A" | 0.001 | 7.807 eV |
| ▸ | S56 | A' | 0.055 | 7.813 eV |
| ▸ | S57 | A" | 0.001 | 7.906 eV |
| ▸ | S58 | A' | 0.061 | 7.910 eV |
| ▸ | S59 | A" | 0.012 | 7.949 eV |
| ▸ | S60 | A' | 0.063 | 7.977 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25102.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:41:25
Added 2026-09-10 21:32:52
Legacy ID None
System
Full Name Naphtho[2,3-a]fluoranthene
Short Name naphtho(2,3-a)fluoranthene
PubChem CID 6431165
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases hexacyclo[11.10.1.0^{2,11}.0^{4,9}.0^{17,24}.0^{18,23}]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1717 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix