TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.056 | 3.051 eV |
| ▸ | S2 | A' | 0.141 | 3.743 eV |
| ▸ | S3 | A' | 0.207 | 4.028 eV |
| ▸ | S4 | A' | 0.411 | 4.246 eV |
| ▸ | S5 | A' | 0.052 | 4.432 eV |
| ▸ | S6 | A' | 0.245 | 4.689 eV |
| ▸ | S7 | A' | 0.419 | 4.970 eV |
| ▸ | S8 | A' | 0.073 | 5.265 eV |
| ▸ | S9 | A' | 0.176 | 5.383 eV |
| ▸ | S10 | A' | 0.891 | 5.539 eV |
| ▸ | S11 | A' | 0.126 | 5.556 eV |
| ▸ | S12 | A' | 0.058 | 5.673 eV |
| ▸ | S13 | A' | 0.399 | 5.799 eV |
| ▸ | S14 | A' | 0.275 | 5.903 eV |
| ▸ | S15 | A' | 0.060 | 6.056 eV |
| ▸ | S16 | A" | 0.000 | 6.130 eV |
| ▸ | S17 | A' | 0.223 | 6.152 eV |
| ▸ | S18 | A" | 0.000 | 6.325 eV |
| ▸ | S19 | A' | 0.020 | 6.392 eV |
| ▸ | S20 | A' | 0.236 | 6.456 eV |
| ▸ | S21 | A' | 0.067 | 6.490 eV |
| ▸ | S22 | A" | 0.000 | 6.501 eV |
| ▸ | S23 | A' | 0.102 | 6.573 eV |
| ▸ | S24 | A" | 0.000 | 6.611 eV |
| ▸ | S25 | A' | 0.279 | 6.654 eV |
| ▸ | S26 | A' | 1.303 | 6.685 eV |
| ▸ | S27 | A" | 0.000 | 6.686 eV |
| ▸ | S28 | A" | 0.000 | 6.692 eV |
| ▸ | S29 | A' | 0.021 | 6.787 eV |
| ▸ | S30 | A' | 0.024 | 6.934 eV |
| ▸ | S31 | A" | 0.000 | 6.991 eV |
| ▸ | S32 | A' | 0.126 | 7.006 eV |
| ▸ | S33 | A" | 0.000 | 7.040 eV |
| ▸ | S34 | A' | 0.009 | 7.080 eV |
| ▸ | S35 | A" | 0.000 | 7.214 eV |
| ▸ | S36 | A' | 0.338 | 7.271 eV |
| ▸ | S37 | A' | 0.040 | 7.290 eV |
| ▸ | S38 | A' | 0.008 | 7.320 eV |
| ▸ | S39 | A" | 0.002 | 7.328 eV |
| ▸ | S40 | A" | 0.001 | 7.370 eV |
| ▸ | S41 | A' | 0.049 | 7.392 eV |
| ▸ | S42 | A" | 0.000 | 7.413 eV |
| ▸ | S43 | A' | 0.045 | 7.458 eV |
| ▸ | S44 | A" | 0.001 | 7.532 eV |
| ▸ | S45 | A' | 0.086 | 7.532 eV |
| ▸ | S46 | A' | 0.034 | 7.583 eV |
| ▸ | S47 | A" | 0.000 | 7.597 eV |
| ▸ | S48 | A' | 0.033 | 7.646 eV |
| ▸ | S49 | A" | 0.004 | 7.655 eV |
| ▸ | S50 | A' | 0.092 | 7.723 eV |
| ▸ | S51 | A" | 0.003 | 7.726 eV |
| ▸ | S52 | A" | 0.003 | 7.764 eV |
| ▸ | S53 | A' | 0.194 | 7.786 eV |
| ▸ | S54 | A" | 0.001 | 7.802 eV |
| ▸ | S55 | A' | 0.255 | 7.816 eV |
| ▸ | S56 | A" | 0.000 | 7.820 eV |
| ▸ | S57 | A" | 0.002 | 7.874 eV |
| ▸ | S58 | A" | 0.000 | 7.906 eV |
| ▸ | S59 | A' | 0.064 | 7.953 eV |
| ▸ | S60 | A" | 0.006 | 7.974 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:18:20
Added 2026-09-10 21:33:49
Legacy ID None
System
Full Name Naphtho[2,3-j]fluoranthene
Short Name naphtho[2,3-j]fluoranthene
PubChem CID 6428083
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases
acenaphth[1,2-a]anthracene
hexacyclo[14.7.1.0^{2,15}.0^{3,12}.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 |
|---|---|---|---|---|---|---|---|
| 1720 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix