TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.012 | 3.835 eV |
| ▸ | S2 | — | 0.232 | 4.148 eV |
| ▸ | S3 | — | 0.033 | 4.567 eV |
| ▸ | S4 | — | 0.385 | 5.025 eV |
| ▸ | S5 | — | 0.052 | 5.499 eV |
| ▸ | S6 | — | 0.153 | 5.575 eV |
| ▸ | S7 | — | 0.410 | 5.987 eV |
| ▸ | S8 | — | 0.644 | 6.155 eV |
| ▸ | S9 | — | 0.546 | 6.486 eV |
| ▸ | S10 | — | 0.000 | 6.520 eV |
| ▸ | S11 | — | 0.000 | 6.545 eV |
| ▸ | S12 | — | 0.029 | 6.632 eV |
| ▸ | S13 | — | 0.034 | 6.682 eV |
| ▸ | S14 | — | 0.051 | 6.736 eV |
| ▸ | S15 | — | 0.471 | 6.811 eV |
| ▸ | S16 | — | 0.001 | 7.130 eV |
| ▸ | S17 | — | 0.001 | 7.181 eV |
| ▸ | S18 | — | 0.354 | 7.238 eV |
| ▸ | S19 | — | 0.392 | 7.279 eV |
| ▸ | S20 | — | 0.089 | 7.305 eV |
| ▸ | S21 | — | 0.097 | 7.321 eV |
| ▸ | S22 | — | 0.003 | 7.353 eV |
| ▸ | S23 | — | 0.001 | 7.494 eV |
| ▸ | S24 | — | 0.148 | 7.521 eV |
| ▸ | S25 | — | 0.016 | 7.587 eV |
| ▸ | S26 | — | 0.000 | 7.648 eV |
| ▸ | S27 | — | 0.013 | 7.675 eV |
| ▸ | S28 | — | 0.001 | 7.755 eV |
| ▸ | S29 | — | 0.460 | 7.770 eV |
| ▸ | S30 | — | 0.004 | 7.799 eV |
| ▸ | S31 | — | 0.475 | 7.820 eV |
| ▸ | S32 | — | 0.060 | 7.892 eV |
| ▸ | S33 | — | 0.000 | 7.944 eV |
| ▸ | S34 | — | 0.002 | 7.949 eV |
| ▸ | S35 | — | 0.002 | 8.004 eV |
| ▸ | S36 | — | 0.034 | 8.055 eV |
| ▸ | S37 | — | 0.000 | 8.092 eV |
| ▸ | S38 | — | 0.006 | 8.107 eV |
| ▸ | S39 | — | 0.001 | 8.187 eV |
| ▸ | S40 | — | 0.002 | 8.210 eV |
| ▸ | S41 | — | 0.002 | 8.292 eV |
| ▸ | S42 | — | 0.031 | 8.318 eV |
| ▸ | S43 | — | 0.020 | 8.322 eV |
| ▸ | S44 | — | 0.001 | 8.352 eV |
| ▸ | S45 | — | 0.000 | 8.383 eV |
| ▸ | S46 | — | 0.002 | 8.434 eV |
| ▸ | S47 | — | 0.029 | 8.476 eV |
| ▸ | S48 | — | 0.006 | 8.518 eV |
| ▸ | S49 | — | 0.004 | 8.583 eV |
| ▸ | S50 | — | 0.005 | 8.593 eV |
| ▸ | S51 | — | 0.003 | 8.614 eV |
| ▸ | S52 | — | 0.001 | 8.709 eV |
| ▸ | S53 | — | 0.001 | 8.726 eV |
| ▸ | S54 | — | 0.000 | 8.772 eV |
| ▸ | S55 | — | 0.000 | 8.793 eV |
| ▸ | S56 | — | 0.005 | 8.811 eV |
| ▸ | S57 | — | 0.001 | 8.844 eV |
| ▸ | S58 | — | 0.003 | 8.859 eV |
| ▸ | S59 | — | 0.037 | 8.874 eV |
| ▸ | S60 | — | 0.022 | 8.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:46:34
Added 2026-09-10 20:20:22
Legacy ID None
System
Full Name 8-Methylfluoranthene
Short Name 8-methylfluoranthene
PubChem CID 146538
Formula C17H12
Mass 216.3 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 8-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1424 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix