TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.288 | 3.588 eV |
| ▸ | S2 | B1 | 0.042 | 3.602 eV |
| ▸ | S3 | B1 | 0.007 | 4.266 eV |
| ▸ | S4 | A1 | 1.298 | 4.344 eV |
| ▸ | S5 | B1 | 0.000 | 4.517 eV |
| ▸ | S6 | B1 | 0.028 | 4.799 eV |
| ▸ | S7 | A1 | 0.819 | 5.027 eV |
| ▸ | S8 | B1 | 0.044 | 5.125 eV |
| ▸ | S9 | A1 | 0.786 | 5.263 eV |
| ▸ | S10 | A1 | 0.099 | 5.529 eV |
| ▸ | S11 | B1 | 0.099 | 5.636 eV |
| ▸ | S12 | B1 | 0.070 | 5.784 eV |
| ▸ | S13 | A1 | 1.045 | 5.800 eV |
| ▸ | S14 | B1 | 0.230 | 5.876 eV |
| ▸ | S15 | A1 | 0.094 | 6.092 eV |
| ▸ | S16 | B1 | 0.107 | 6.280 eV |
| ▸ | S17 | A1 | 0.242 | 6.400 eV |
| ▸ | S18 | A1 | 0.007 | 6.463 eV |
| ▸ | S19 | B2 | 0.000 | 6.506 eV |
| ▸ | S20 | B1 | 0.147 | 6.517 eV |
| ▸ | S21 | B2 | 0.000 | 6.537 eV |
| ▸ | S22 | B1 | 0.192 | 6.556 eV |
| ▸ | S23 | A1 | 0.002 | 6.559 eV |
| ▸ | S24 | A2 | 0.000 | 6.643 eV |
| ▸ | S25 | B2 | 0.000 | 6.706 eV |
| ▸ | S26 | A2 | 0.000 | 6.713 eV |
| ▸ | S27 | B1 | 0.058 | 6.736 eV |
| ▸ | S28 | B1 | 0.043 | 6.748 eV |
| ▸ | S29 | A1 | 0.059 | 6.803 eV |
| ▸ | S30 | A2 | 0.000 | 6.820 eV |
| ▸ | S31 | A2 | 0.000 | 6.898 eV |
| ▸ | S32 | B2 | 0.000 | 6.982 eV |
| ▸ | S33 | A1 | 0.026 | 7.066 eV |
| ▸ | S34 | B2 | 0.000 | 7.068 eV |
| ▸ | S35 | A2 | 0.000 | 7.090 eV |
| ▸ | S36 | B1 | 0.494 | 7.187 eV |
| ▸ | S37 | A1 | 0.109 | 7.283 eV |
| ▸ | S38 | A2 | 0.000 | 7.294 eV |
| ▸ | S39 | A1 | 0.014 | 7.422 eV |
| ▸ | S40 | B1 | 0.122 | 7.478 eV |
| ▸ | S41 | A1 | 0.012 | 7.492 eV |
| ▸ | S42 | A2 | 0.000 | 7.503 eV |
| ▸ | S43 | B2 | 0.006 | 7.506 eV |
| ▸ | S44 | B2 | 0.001 | 7.519 eV |
| ▸ | S45 | A2 | 0.000 | 7.555 eV |
| ▸ | S46 | B1 | 0.058 | 7.596 eV |
| ▸ | S47 | A1 | 0.033 | 7.632 eV |
| ▸ | S48 | B1 | 0.459 | 7.702 eV |
| ▸ | S49 | B1 | 0.015 | 7.745 eV |
| ▸ | S50 | A2 | 0.000 | 7.778 eV |
| ▸ | S51 | B2 | 0.000 | 7.779 eV |
| ▸ | S52 | A1 | 0.026 | 7.784 eV |
| ▸ | S53 | A2 | 0.000 | 7.795 eV |
| ▸ | S54 | A2 | 0.000 | 7.808 eV |
| ▸ | S55 | B2 | 0.001 | 7.896 eV |
| ▸ | S56 | A2 | 0.000 | 7.932 eV |
| ▸ | S57 | A1 | 0.062 | 7.935 eV |
| ▸ | S58 | B2 | 0.003 | 7.987 eV |
| ▸ | S59 | A2 | 0.000 | 7.998 eV |
| ▸ | S60 | B2 | 0.000 | 8.012 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:19:37
Added 2026-09-10 21:34:06
Legacy ID None
System
Full Name Naphtho[2,3-k]fluoranthene
Short Name naphtho[2,3-k]fluoranthene
PubChem CID 67462
Formula C24H14
Mass 302.4 u
Point Group C2v
Orientation zx
Aliases
acenaphth[1,2-b]anthracene
hexacyclo[14.7.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(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 |
|---|---|---|---|---|---|---|---|
| 1721 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix