TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.875 eV |
| ▸ | S2 | A' | 0.234 | 4.125 eV |
| ▸ | S3 | A' | 0.068 | 4.487 eV |
| ▸ | S4 | A' | 0.228 | 5.077 eV |
| ▸ | S5 | A' | 0.058 | 5.449 eV |
| ▸ | S6 | A' | 0.182 | 5.633 eV |
| ▸ | S7 | A' | 0.367 | 6.030 eV |
| ▸ | S8 | A' | 0.885 | 6.051 eV |
| ▸ | S9 | A' | 0.516 | 6.354 eV |
| ▸ | S10 | A" | 0.000 | 6.486 eV |
| ▸ | S11 | A" | 0.000 | 6.497 eV |
| ▸ | S12 | A' | 0.260 | 6.544 eV |
| ▸ | S13 | A' | 0.005 | 6.715 eV |
| ▸ | S14 | A' | 0.012 | 6.780 eV |
| ▸ | S15 | A' | 0.245 | 6.781 eV |
| ▸ | S16 | A" | 0.001 | 6.908 eV |
| ▸ | S17 | A" | 0.000 | 7.131 eV |
| ▸ | S18 | A' | 0.101 | 7.159 eV |
| ▸ | S19 | A" | 0.000 | 7.200 eV |
| ▸ | S20 | A' | 0.104 | 7.287 eV |
| ▸ | S21 | A" | 0.001 | 7.296 eV |
| ▸ | S22 | A" | 0.005 | 7.315 eV |
| ▸ | S23 | A" | 0.000 | 7.358 eV |
| ▸ | S24 | A' | 0.255 | 7.376 eV |
| ▸ | S25 | A" | 0.001 | 7.525 eV |
| ▸ | S26 | A' | 1.105 | 7.530 eV |
| ▸ | S27 | A" | 0.000 | 7.607 eV |
| ▸ | S28 | A' | 0.108 | 7.630 eV |
| ▸ | S29 | A" | 0.001 | 7.669 eV |
| ▸ | S30 | A' | 0.329 | 7.728 eV |
| ▸ | S31 | A" | 0.004 | 7.746 eV |
| ▸ | S32 | A' | 0.165 | 7.754 eV |
| ▸ | S33 | A" | 0.000 | 7.787 eV |
| ▸ | S34 | A" | 0.003 | 7.817 eV |
| ▸ | S35 | A' | 0.013 | 7.930 eV |
| ▸ | S36 | A" | 0.005 | 7.963 eV |
| ▸ | S37 | A" | 0.000 | 7.976 eV |
| ▸ | S38 | A" | 0.000 | 8.058 eV |
| ▸ | S39 | A" | 0.000 | 8.095 eV |
| ▸ | S40 | A" | 0.001 | 8.130 eV |
| ▸ | S41 | A" | 0.000 | 8.196 eV |
| ▸ | S42 | A" | 0.002 | 8.244 eV |
| ▸ | S43 | A" | 0.003 | 8.311 eV |
| ▸ | S44 | A" | 0.001 | 8.338 eV |
| ▸ | S45 | A" | 0.000 | 8.396 eV |
| ▸ | S46 | A' | 0.027 | 8.404 eV |
| ▸ | S47 | A" | 0.000 | 8.449 eV |
| ▸ | S48 | A" | 0.004 | 8.482 eV |
| ▸ | S49 | A' | 0.012 | 8.528 eV |
| ▸ | S50 | A' | 0.057 | 8.540 eV |
| ▸ | S51 | A" | 0.000 | 8.596 eV |
| ▸ | S52 | A' | 0.085 | 8.630 eV |
| ▸ | S53 | A" | 0.000 | 8.652 eV |
| ▸ | S54 | A" | 0.004 | 8.689 eV |
| ▸ | S55 | A" | 0.001 | 8.699 eV |
| ▸ | S56 | A" | 0.000 | 8.720 eV |
| ▸ | S57 | A' | 0.008 | 8.733 eV |
| ▸ | S58 | A" | 0.000 | 8.749 eV |
| ▸ | S59 | A' | 0.101 | 8.754 eV |
| ▸ | S60 | A" | 0.000 | 8.778 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18881.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:29:40
Added 2026-09-10 19:33:26
Legacy ID None
System
Full Name 1,2-Dimethylfluoranthene
Short Name 1,2-dimethylfluoranthene
PubChem CID 181294
Formula C18H14
Mass 230.3 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1175 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix