TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.018 | 3.859 eV |
| ▸ | S2 | A' | 0.272 | 4.123 eV |
| ▸ | S3 | A' | 0.028 | 4.535 eV |
| ▸ | S4 | A' | 0.336 | 5.041 eV |
| ▸ | S5 | A' | 0.060 | 5.501 eV |
| ▸ | S6 | A' | 0.123 | 5.585 eV |
| ▸ | S7 | A' | 0.489 | 6.018 eV |
| ▸ | S8 | A' | 0.491 | 6.091 eV |
| ▸ | S9 | A" | 0.000 | 6.467 eV |
| ▸ | S10 | A' | 0.645 | 6.485 eV |
| ▸ | S11 | A" | 0.000 | 6.539 eV |
| ▸ | S12 | A' | 0.011 | 6.640 eV |
| ▸ | S13 | A' | 0.001 | 6.716 eV |
| ▸ | S14 | A' | 0.416 | 6.773 eV |
| ▸ | S15 | A' | 0.051 | 6.816 eV |
| ▸ | S16 | A" | 0.004 | 7.059 eV |
| ▸ | S17 | A" | 0.000 | 7.124 eV |
| ▸ | S18 | A" | 0.001 | 7.251 eV |
| ▸ | S19 | A' | 0.654 | 7.311 eV |
| ▸ | S20 | A" | 0.002 | 7.340 eV |
| ▸ | S21 | A" | 0.000 | 7.343 eV |
| ▸ | S22 | A' | 0.047 | 7.409 eV |
| ▸ | S23 | A" | 0.006 | 7.450 eV |
| ▸ | S24 | A' | 0.051 | 7.543 eV |
| ▸ | S25 | A" | 0.000 | 7.617 eV |
| ▸ | S26 | A' | 0.441 | 7.633 eV |
| ▸ | S27 | A" | 0.001 | 7.675 eV |
| ▸ | S28 | A" | 0.000 | 7.692 eV |
| ▸ | S29 | A' | 0.426 | 7.738 eV |
| ▸ | S30 | A" | 0.002 | 7.757 eV |
| ▸ | S31 | A' | 0.325 | 7.811 eV |
| ▸ | S32 | A" | 0.001 | 7.934 eV |
| ▸ | S33 | A" | 0.000 | 7.938 eV |
| ▸ | S34 | A' | 0.246 | 7.986 eV |
| ▸ | S35 | A" | 0.000 | 8.030 eV |
| ▸ | S36 | A' | 0.042 | 8.051 eV |
| ▸ | S37 | A" | 0.002 | 8.055 eV |
| ▸ | S38 | A" | 0.000 | 8.083 eV |
| ▸ | S39 | A" | 0.001 | 8.161 eV |
| ▸ | S40 | A" | 0.000 | 8.182 eV |
| ▸ | S41 | A" | 0.001 | 8.217 eV |
| ▸ | S42 | A" | 0.001 | 8.329 eV |
| ▸ | S43 | A' | 0.024 | 8.361 eV |
| ▸ | S44 | A" | 0.000 | 8.380 eV |
| ▸ | S45 | A" | 0.004 | 8.409 eV |
| ▸ | S46 | A" | 0.001 | 8.468 eV |
| ▸ | S47 | A' | 0.020 | 8.478 eV |
| ▸ | S48 | A" | 0.000 | 8.560 eV |
| ▸ | S49 | A" | 0.001 | 8.567 eV |
| ▸ | S50 | A' | 0.012 | 8.583 eV |
| ▸ | S51 | A" | 0.010 | 8.689 eV |
| ▸ | S52 | A" | 0.001 | 8.728 eV |
| ▸ | S53 | A' | 0.003 | 8.740 eV |
| ▸ | S54 | A" | 0.000 | 8.773 eV |
| ▸ | S55 | A' | 0.060 | 8.794 eV |
| ▸ | S56 | A" | 0.000 | 8.812 eV |
| ▸ | S57 | A" | 0.000 | 8.829 eV |
| ▸ | S58 | A" | 0.000 | 8.871 eV |
| ▸ | S59 | A' | 0.125 | 8.872 eV |
| ▸ | S60 | A" | 0.000 | 8.908 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:35:39
Added 2026-09-10 19:58:11
Legacy ID None
System
Full Name 3-Methylfluoranthene
Short Name 3-methylfluoranthene
PubChem CID 15565
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation xy
Aliases
Fluoranthene, 3-methyl-
Methylfluoranthene, 3-
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 |
|---|---|---|---|---|---|---|---|
| 1314 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix