TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.240 | 3.771 eV |
| ▸ | S2 | A' | 0.035 | 3.836 eV |
| ▸ | S3 | A' | 0.880 | 4.434 eV |
| ▸ | S4 | A' | 0.044 | 4.506 eV |
| ▸ | S5 | A' | 0.030 | 4.632 eV |
| ▸ | S6 | A' | 0.959 | 4.984 eV |
| ▸ | S7 | A' | 0.065 | 5.164 eV |
| ▸ | S8 | A' | 0.023 | 5.203 eV |
| ▸ | S9 | A' | 0.340 | 5.470 eV |
| ▸ | S10 | A' | 0.085 | 5.580 eV |
| ▸ | S11 | A' | 0.157 | 5.644 eV |
| ▸ | S12 | A' | 0.024 | 5.799 eV |
| ▸ | S13 | A' | 0.573 | 5.940 eV |
| ▸ | S14 | A' | 0.130 | 6.005 eV |
| ▸ | S15 | A' | 0.144 | 6.152 eV |
| ▸ | S16 | A' | 0.029 | 6.294 eV |
| ▸ | S17 | A' | 0.072 | 6.372 eV |
| ▸ | S18 | A' | 0.284 | 6.458 eV |
| ▸ | S19 | A" | 0.000 | 6.538 eV |
| ▸ | S20 | A" | 0.000 | 6.586 eV |
| ▸ | S21 | A' | 0.165 | 6.591 eV |
| ▸ | S22 | A' | 0.310 | 6.611 eV |
| ▸ | S23 | A' | 0.192 | 6.742 eV |
| ▸ | S24 | A' | 0.084 | 6.787 eV |
| ▸ | S25 | A' | 0.306 | 6.835 eV |
| ▸ | S26 | A" | 0.000 | 6.903 eV |
| ▸ | S27 | A' | 0.126 | 6.955 eV |
| ▸ | S28 | A" | 0.000 | 6.982 eV |
| ▸ | S29 | A" | 0.000 | 7.022 eV |
| ▸ | S30 | A' | 0.157 | 7.037 eV |
| ▸ | S31 | A" | 0.000 | 7.047 eV |
| ▸ | S32 | A' | 0.097 | 7.124 eV |
| ▸ | S33 | A" | 0.001 | 7.162 eV |
| ▸ | S34 | A' | 0.115 | 7.189 eV |
| ▸ | S35 | A" | 0.000 | 7.217 eV |
| ▸ | S36 | A" | 0.000 | 7.256 eV |
| ▸ | S37 | A' | 0.196 | 7.263 eV |
| ▸ | S38 | A' | 0.004 | 7.293 eV |
| ▸ | S39 | A" | 0.000 | 7.361 eV |
| ▸ | S40 | A' | 0.179 | 7.364 eV |
| ▸ | S41 | A" | 0.001 | 7.373 eV |
| ▸ | S42 | A" | 0.001 | 7.481 eV |
| ▸ | S43 | A" | 0.001 | 7.488 eV |
| ▸ | S44 | A" | 0.000 | 7.606 eV |
| ▸ | S45 | A' | 0.155 | 7.608 eV |
| ▸ | S46 | A' | 0.110 | 7.621 eV |
| ▸ | S47 | A" | 0.002 | 7.623 eV |
| ▸ | S48 | A" | 0.001 | 7.671 eV |
| ▸ | S49 | A' | 0.376 | 7.768 eV |
| ▸ | S50 | A" | 0.000 | 7.778 eV |
| ▸ | S51 | A" | 0.001 | 7.799 eV |
| ▸ | S52 | A" | 0.002 | 7.806 eV |
| ▸ | S53 | A' | 0.290 | 7.808 eV |
| ▸ | S54 | A' | 0.077 | 7.824 eV |
| ▸ | S55 | A' | 0.072 | 7.884 eV |
| ▸ | S56 | A" | 0.000 | 7.949 eV |
| ▸ | S57 | A' | 0.004 | 7.967 eV |
| ▸ | S58 | A" | 0.002 | 7.984 eV |
| ▸ | S59 | A" | 0.003 | 8.031 eV |
| ▸ | S60 | A' | 0.101 | 8.046 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:18:45
Added 2026-09-10 21:31:35
Legacy ID None
System
Full Name Naphtho[1,2-k]fluoranthene
Short Name naphtho[1,2-k]fluoranthene
PubChem CID 67479
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
Acenaphtho[1,2-b]phenanthrene
hexacyclo[14.7.1.0^{2,15}.0^{4,13}.0^{5,10}.0^{20,24}]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-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 |
|---|---|---|---|---|---|---|---|
| 1713 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix