TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.002 | 3.882 eV |
| ▸ | S2 | A' | 0.226 | 4.162 eV |
| ▸ | S3 | A' | 0.034 | 4.544 eV |
| ▸ | S4 | A' | 0.297 | 5.078 eV |
| ▸ | S5 | A' | 0.102 | 5.486 eV |
| ▸ | S6 | A' | 0.200 | 5.597 eV |
| ▸ | S7 | A' | 0.346 | 6.042 eV |
| ▸ | S8 | A' | 0.746 | 6.140 eV |
| ▸ | S9 | A' | 0.534 | 6.385 eV |
| ▸ | S10 | A" | 0.000 | 6.510 eV |
| ▸ | S11 | A" | 0.000 | 6.575 eV |
| ▸ | S12 | A' | 0.183 | 6.640 eV |
| ▸ | S13 | A' | 0.014 | 6.717 eV |
| ▸ | S14 | A' | 0.007 | 6.788 eV |
| ▸ | S15 | A' | 0.385 | 6.841 eV |
| ▸ | S16 | A" | 0.000 | 7.126 eV |
| ▸ | S17 | A" | 0.000 | 7.143 eV |
| ▸ | S18 | A" | 0.000 | 7.281 eV |
| ▸ | S19 | A' | 0.618 | 7.321 eV |
| ▸ | S20 | A' | 0.072 | 7.325 eV |
| ▸ | S21 | A" | 0.002 | 7.345 eV |
| ▸ | S22 | A' | 0.017 | 7.443 eV |
| ▸ | S23 | A" | 0.002 | 7.464 eV |
| ▸ | S24 | A" | 0.001 | 7.483 eV |
| ▸ | S25 | A' | 0.944 | 7.605 eV |
| ▸ | S26 | A" | 0.001 | 7.674 eV |
| ▸ | S27 | A' | 0.023 | 7.707 eV |
| ▸ | S28 | A" | 0.000 | 7.723 eV |
| ▸ | S29 | A" | 0.000 | 7.745 eV |
| ▸ | S30 | A" | 0.002 | 7.799 eV |
| ▸ | S31 | A' | 0.371 | 7.815 eV |
| ▸ | S32 | A' | 0.030 | 7.900 eV |
| ▸ | S33 | A" | 0.004 | 7.940 eV |
| ▸ | S34 | A" | 0.000 | 7.951 eV |
| ▸ | S35 | A" | 0.004 | 7.966 eV |
| ▸ | S36 | A' | 0.096 | 8.013 eV |
| ▸ | S37 | A" | 0.000 | 8.058 eV |
| ▸ | S38 | A" | 0.000 | 8.108 eV |
| ▸ | S39 | A" | 0.000 | 8.149 eV |
| ▸ | S40 | A" | 0.000 | 8.182 eV |
| ▸ | S41 | A" | 0.000 | 8.293 eV |
| ▸ | S42 | A" | 0.000 | 8.388 eV |
| ▸ | S43 | A" | 0.000 | 8.407 eV |
| ▸ | S44 | A' | 0.016 | 8.412 eV |
| ▸ | S45 | A" | 0.000 | 8.437 eV |
| ▸ | S46 | A' | 0.001 | 8.491 eV |
| ▸ | S47 | A" | 0.000 | 8.502 eV |
| ▸ | S48 | A" | 0.001 | 8.533 eV |
| ▸ | S49 | A' | 0.057 | 8.539 eV |
| ▸ | S50 | A" | 0.000 | 8.612 eV |
| ▸ | S51 | A" | 0.001 | 8.644 eV |
| ▸ | S52 | A' | 0.050 | 8.656 eV |
| ▸ | S53 | A" | 0.017 | 8.659 eV |
| ▸ | S54 | A" | 0.000 | 8.713 eV |
| ▸ | S55 | A" | 0.000 | 8.728 eV |
| ▸ | S56 | A' | 0.021 | 8.767 eV |
| ▸ | S57 | A" | 0.000 | 8.774 eV |
| ▸ | S58 | A' | 0.073 | 8.838 eV |
| ▸ | S59 | A" | 0.000 | 8.841 eV |
| ▸ | S60 | A" | 0.002 | 8.874 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:55:08
Added 2026-09-10 19:42:56
Legacy ID None
System
Full Name 2-Methylfluoranthene
Short Name 2-methylfluoranthene
PubChem CID 35702
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation xy
Aliases
Fluoranthene, 2-methyl-
METHYLFLUORANTHENE, 2-
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 |
|---|---|---|---|---|---|---|---|
| 1232 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix