TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.004 | 3.862 eV |
| ▸ | S2 | A' | 0.260 | 4.128 eV |
| ▸ | S3 | A' | 0.034 | 4.581 eV |
| ▸ | S4 | A' | 0.196 | 5.085 eV |
| ▸ | S5 | A' | 0.237 | 5.557 eV |
| ▸ | S6 | A' | 0.014 | 5.579 eV |
| ▸ | S7 | A' | 0.330 | 5.937 eV |
| ▸ | S8 | A' | 0.640 | 6.120 eV |
| ▸ | S9 | A" | 0.000 | 6.467 eV |
| ▸ | S10 | A" | 0.000 | 6.533 eV |
| ▸ | S11 | A' | 0.664 | 6.548 eV |
| ▸ | S12 | A' | 0.073 | 6.660 eV |
| ▸ | S13 | A' | 0.036 | 6.733 eV |
| ▸ | S14 | A' | 0.017 | 6.773 eV |
| ▸ | S15 | A' | 0.366 | 6.811 eV |
| ▸ | S16 | A" | 0.002 | 7.102 eV |
| ▸ | S17 | A" | 0.000 | 7.141 eV |
| ▸ | S18 | A' | 0.122 | 7.149 eV |
| ▸ | S19 | A" | 0.001 | 7.273 eV |
| ▸ | S20 | A" | 0.000 | 7.278 eV |
| ▸ | S21 | A' | 0.520 | 7.350 eV |
| ▸ | S22 | A' | 0.580 | 7.428 eV |
| ▸ | S23 | A" | 0.001 | 7.438 eV |
| ▸ | S24 | A" | 0.005 | 7.518 eV |
| ▸ | S25 | A' | 0.003 | 7.582 eV |
| ▸ | S26 | A" | 0.006 | 7.670 eV |
| ▸ | S27 | A" | 0.003 | 7.682 eV |
| ▸ | S28 | A" | 0.001 | 7.745 eV |
| ▸ | S29 | A' | 0.431 | 7.755 eV |
| ▸ | S30 | A" | 0.001 | 7.785 eV |
| ▸ | S31 | A' | 0.520 | 7.788 eV |
| ▸ | S32 | A" | 0.000 | 7.903 eV |
| ▸ | S33 | A' | 0.046 | 7.956 eV |
| ▸ | S34 | A" | 0.002 | 7.972 eV |
| ▸ | S35 | A" | 0.004 | 8.049 eV |
| ▸ | S36 | A" | 0.000 | 8.055 eV |
| ▸ | S37 | A' | 0.047 | 8.106 eV |
| ▸ | S38 | A" | 0.000 | 8.115 eV |
| ▸ | S39 | A" | 0.000 | 8.201 eV |
| ▸ | S40 | A" | 0.000 | 8.229 eV |
| ▸ | S41 | A" | 0.000 | 8.283 eV |
| ▸ | S42 | A' | 0.030 | 8.318 eV |
| ▸ | S43 | A" | 0.000 | 8.324 eV |
| ▸ | S44 | A" | 0.000 | 8.354 eV |
| ▸ | S45 | A" | 0.000 | 8.471 eV |
| ▸ | S46 | A' | 0.005 | 8.510 eV |
| ▸ | S47 | A" | 0.005 | 8.537 eV |
| ▸ | S48 | A" | 0.001 | 8.604 eV |
| ▸ | S49 | A' | 0.009 | 8.634 eV |
| ▸ | S50 | A" | 0.011 | 8.675 eV |
| ▸ | S51 | A' | 0.002 | 8.719 eV |
| ▸ | S52 | A" | 0.000 | 8.722 eV |
| ▸ | S53 | A" | 0.000 | 8.751 eV |
| ▸ | S54 | A" | 0.001 | 8.754 eV |
| ▸ | S55 | A" | 0.000 | 8.773 eV |
| ▸ | S56 | A" | 0.000 | 8.806 eV |
| ▸ | S57 | A" | 0.001 | 8.820 eV |
| ▸ | S58 | A' | 0.207 | 8.827 eV |
| ▸ | S59 | A' | 0.104 | 8.889 eV |
| ▸ | S60 | A" | 0.000 | 8.896 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:47:22
Added 2026-09-10 20:15:09
Legacy ID None
System
Full Name 7-Methylfluoranthene
Short Name 7-methylfluoranthene
PubChem CID 146751
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 7-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 |
|---|---|---|---|---|---|---|---|
| 1400 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix