TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.003 | 3.889 eV |
| ▸ | S2 | A' | 0.243 | 4.122 eV |
| ▸ | S3 | A' | 0.060 | 4.523 eV |
| ▸ | S4 | A' | 0.247 | 5.096 eV |
| ▸ | S5 | A' | 0.035 | 5.475 eV |
| ▸ | S6 | A' | 0.123 | 5.665 eV |
| ▸ | S7 | A' | 0.400 | 6.023 eV |
| ▸ | S8 | A' | 0.800 | 6.094 eV |
| ▸ | S9 | A' | 0.547 | 6.457 eV |
| ▸ | S10 | A" | 0.000 | 6.482 eV |
| ▸ | S11 | A" | 0.000 | 6.524 eV |
| ▸ | S12 | A' | 0.213 | 6.630 eV |
| ▸ | S13 | A' | 0.006 | 6.746 eV |
| ▸ | S14 | A' | 0.018 | 6.783 eV |
| ▸ | S15 | A' | 0.263 | 6.792 eV |
| ▸ | S16 | A" | 0.003 | 7.119 eV |
| ▸ | S17 | A" | 0.000 | 7.135 eV |
| ▸ | S18 | A' | 0.128 | 7.194 eV |
| ▸ | S19 | A" | 0.000 | 7.230 eV |
| ▸ | S20 | A" | 0.002 | 7.307 eV |
| ▸ | S21 | A" | 0.002 | 7.370 eV |
| ▸ | S22 | A' | 0.298 | 7.376 eV |
| ▸ | S23 | A" | 0.006 | 7.448 eV |
| ▸ | S24 | A' | 0.084 | 7.466 eV |
| ▸ | S25 | A' | 0.603 | 7.608 eV |
| ▸ | S26 | A' | 0.500 | 7.665 eV |
| ▸ | S27 | A" | 0.000 | 7.674 eV |
| ▸ | S28 | A" | 0.001 | 7.682 eV |
| ▸ | S29 | A" | 0.002 | 7.771 eV |
| ▸ | S30 | A' | 0.555 | 7.775 eV |
| ▸ | S31 | A" | 0.000 | 7.829 eV |
| ▸ | S32 | A' | 0.002 | 7.884 eV |
| ▸ | S33 | A" | 0.000 | 7.942 eV |
| ▸ | S34 | A' | 0.005 | 7.979 eV |
| ▸ | S35 | A" | 0.001 | 7.982 eV |
| ▸ | S36 | A" | 0.001 | 8.028 eV |
| ▸ | S37 | A" | 0.001 | 8.107 eV |
| ▸ | S38 | A" | 0.000 | 8.116 eV |
| ▸ | S39 | A" | 0.001 | 8.126 eV |
| ▸ | S40 | A" | 0.002 | 8.157 eV |
| ▸ | S41 | A" | 0.001 | 8.274 eV |
| ▸ | S42 | A" | 0.000 | 8.299 eV |
| ▸ | S43 | A" | 0.003 | 8.346 eV |
| ▸ | S44 | A" | 0.000 | 8.386 eV |
| ▸ | S45 | A" | 0.000 | 8.430 eV |
| ▸ | S46 | A' | 0.031 | 8.465 eV |
| ▸ | S47 | A" | 0.000 | 8.488 eV |
| ▸ | S48 | A' | 0.064 | 8.582 eV |
| ▸ | S49 | A" | 0.008 | 8.605 eV |
| ▸ | S50 | A' | 0.019 | 8.700 eV |
| ▸ | S51 | A" | 0.000 | 8.700 eV |
| ▸ | S52 | A" | 0.001 | 8.706 eV |
| ▸ | S53 | A" | 0.000 | 8.719 eV |
| ▸ | S54 | A' | 0.012 | 8.744 eV |
| ▸ | S55 | A' | 0.031 | 8.774 eV |
| ▸ | S56 | A" | 0.000 | 8.796 eV |
| ▸ | S57 | A" | 0.000 | 8.835 eV |
| ▸ | S58 | A" | 0.002 | 8.839 eV |
| ▸ | S59 | A' | 0.155 | 8.885 eV |
| ▸ | S60 | A' | 0.246 | 8.917 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 09:43:40
Added 2026-09-10 19:27:58
Legacy ID None
System
Full Name 1-Methylfluoranthene
Short Name 1-methylfluoranthene
PubChem CID 146998
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1149 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix