TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.013 | 3.526 eV |
| ▸ | S2 | A' | 0.233 | 3.792 eV |
| ▸ | S3 | A' | 0.732 | 4.405 eV |
| ▸ | S4 | A' | 0.050 | 4.499 eV |
| ▸ | S5 | A' | 0.118 | 4.639 eV |
| ▸ | S6 | A' | 0.389 | 4.915 eV |
| ▸ | S7 | A' | 0.168 | 5.107 eV |
| ▸ | S8 | A' | 0.135 | 5.392 eV |
| ▸ | S9 | A' | 0.040 | 5.498 eV |
| ▸ | S10 | A' | 0.019 | 5.561 eV |
| ▸ | S11 | A' | 0.436 | 5.616 eV |
| ▸ | S12 | A' | 0.074 | 5.733 eV |
| ▸ | S13 | A' | 0.161 | 5.756 eV |
| ▸ | S14 | A' | 0.232 | 6.029 eV |
| ▸ | S15 | A' | 1.036 | 6.092 eV |
| ▸ | S16 | A' | 0.112 | 6.271 eV |
| ▸ | S17 | A' | 0.045 | 6.307 eV |
| ▸ | S18 | A" | 0.000 | 6.330 eV |
| ▸ | S19 | A" | 0.000 | 6.458 eV |
| ▸ | S20 | A' | 0.135 | 6.471 eV |
| ▸ | S21 | A' | 0.084 | 6.496 eV |
| ▸ | S22 | A' | 0.165 | 6.609 eV |
| ▸ | S23 | A' | 0.329 | 6.686 eV |
| ▸ | S24 | A' | 0.119 | 6.707 eV |
| ▸ | S25 | A' | 0.037 | 6.826 eV |
| ▸ | S26 | A" | 0.000 | 6.866 eV |
| ▸ | S27 | A" | 0.000 | 6.993 eV |
| ▸ | S28 | A" | 0.000 | 7.011 eV |
| ▸ | S29 | A' | 0.014 | 7.070 eV |
| ▸ | S30 | A' | 0.103 | 7.099 eV |
| ▸ | S31 | A" | 0.000 | 7.113 eV |
| ▸ | S32 | A' | 0.129 | 7.149 eV |
| ▸ | S33 | A' | 0.268 | 7.208 eV |
| ▸ | S34 | A" | 0.000 | 7.233 eV |
| ▸ | S35 | A" | 0.002 | 7.251 eV |
| ▸ | S36 | A' | 0.087 | 7.262 eV |
| ▸ | S37 | A" | 0.000 | 7.296 eV |
| ▸ | S38 | A" | 0.001 | 7.347 eV |
| ▸ | S39 | A' | 0.039 | 7.372 eV |
| ▸ | S40 | A' | 0.240 | 7.422 eV |
| ▸ | S41 | A" | 0.002 | 7.449 eV |
| ▸ | S42 | A' | 0.033 | 7.490 eV |
| ▸ | S43 | A" | 0.002 | 7.513 eV |
| ▸ | S44 | A" | 0.001 | 7.538 eV |
| ▸ | S45 | A' | 0.070 | 7.554 eV |
| ▸ | S46 | A' | 0.136 | 7.583 eV |
| ▸ | S47 | A" | 0.000 | 7.616 eV |
| ▸ | S48 | A' | 0.367 | 7.652 eV |
| ▸ | S49 | A" | 0.000 | 7.700 eV |
| ▸ | S50 | A' | 0.741 | 7.732 eV |
| ▸ | S51 | A" | 0.000 | 7.756 eV |
| ▸ | S52 | A" | 0.000 | 7.787 eV |
| ▸ | S53 | A' | 0.007 | 7.806 eV |
| ▸ | S54 | A" | 0.003 | 7.821 eV |
| ▸ | S55 | A' | 0.064 | 7.867 eV |
| ▸ | S56 | A" | 0.013 | 7.867 eV |
| ▸ | S57 | A" | 0.000 | 7.935 eV |
| ▸ | S58 | A" | 0.001 | 7.961 eV |
| ▸ | S59 | A' | 0.066 | 8.009 eV |
| ▸ | S60 | A" | 0.000 | 8.041 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:24:16
Added 2026-09-10 21:32:35
Legacy ID None
System
Full Name Naphtho[2,1-j]fluoranthene
Short Name naphtho[2,1-j]fluoranthene
PubChem CID 13766938
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases hexacyclo[14.7.1.0^{2,15}.0^{3,12}.0^{6,11}.0^{20,24}]tetracosa-1(23),2(15),3(12),4,6,8,10,13,16,18,20(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 |
|---|---|---|---|---|---|---|---|
| 1716 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix