TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.001 | 3.752 eV |
| ▸ | S2 | — | 0.004 | 3.819 eV |
| ▸ | S3 | — | 0.002 | 4.068 eV |
| ▸ | S4 | — | 0.324 | 4.100 eV |
| ▸ | S5 | — | 0.036 | 4.530 eV |
| ▸ | S6 | — | 0.005 | 4.562 eV |
| ▸ | S7 | — | 0.000 | 4.628 eV |
| ▸ | S8 | — | 0.001 | 4.987 eV |
| ▸ | S9 | — | 0.336 | 5.044 eV |
| ▸ | S10 | — | 0.001 | 5.139 eV |
| ▸ | S11 | — | 0.059 | 5.549 eV |
| ▸ | S12 | — | 0.170 | 5.578 eV |
| ▸ | S13 | — | 0.083 | 5.866 eV |
| ▸ | S14 | — | 0.395 | 6.000 eV |
| ▸ | S15 | — | 0.386 | 6.115 eV |
| ▸ | S16 | — | 0.002 | 6.192 eV |
| ▸ | S17 | — | 0.095 | 6.279 eV |
| ▸ | S18 | — | 0.408 | 6.445 eV |
| ▸ | S19 | — | 0.640 | 6.526 eV |
| ▸ | S20 | — | 0.007 | 6.597 eV |
| ▸ | S21 | — | 0.005 | 6.643 eV |
| ▸ | S22 | — | 0.007 | 6.702 eV |
| ▸ | S23 | — | 0.013 | 6.774 eV |
| ▸ | S24 | — | 0.489 | 6.812 eV |
| ▸ | S25 | — | 0.078 | 6.913 eV |
| ▸ | S26 | — | 0.006 | 7.010 eV |
| ▸ | S27 | — | 0.008 | 7.045 eV |
| ▸ | S28 | — | 0.107 | 7.208 eV |
| ▸ | S29 | — | 0.093 | 7.226 eV |
| ▸ | S30 | — | 0.134 | 7.276 eV |
| ▸ | S31 | — | 0.152 | 7.313 eV |
| ▸ | S32 | — | 0.068 | 7.389 eV |
| ▸ | S33 | — | 0.011 | 7.398 eV |
| ▸ | S34 | — | 0.031 | 7.441 eV |
| ▸ | S35 | — | 0.149 | 7.448 eV |
| ▸ | S36 | — | 0.008 | 7.509 eV |
| ▸ | S37 | — | 0.120 | 7.555 eV |
| ▸ | S38 | — | 0.128 | 7.588 eV |
| ▸ | S39 | — | 0.238 | 7.607 eV |
| ▸ | S40 | — | 0.010 | 7.621 eV |
| ▸ | S41 | — | 0.197 | 7.654 eV |
| ▸ | S42 | — | 0.013 | 7.700 eV |
| ▸ | S43 | — | 0.017 | 7.708 eV |
| ▸ | S44 | — | 0.053 | 7.722 eV |
| ▸ | S45 | — | 0.166 | 7.791 eV |
| ▸ | S46 | — | 0.322 | 7.803 eV |
| ▸ | S47 | — | 0.018 | 7.843 eV |
| ▸ | S48 | — | 0.015 | 7.869 eV |
| ▸ | S49 | — | 0.007 | 7.897 eV |
| ▸ | S50 | — | 0.012 | 7.918 eV |
| ▸ | S51 | — | 0.031 | 7.933 eV |
| ▸ | S52 | — | 0.013 | 7.957 eV |
| ▸ | S53 | — | 0.034 | 8.028 eV |
| ▸ | S54 | — | 0.005 | 8.081 eV |
| ▸ | S55 | — | 0.027 | 8.111 eV |
| ▸ | S56 | — | 0.004 | 8.127 eV |
| ▸ | S57 | — | 0.012 | 8.226 eV |
| ▸ | S58 | — | 0.008 | 8.235 eV |
| ▸ | S59 | — | 0.025 | 8.241 eV |
| ▸ | S60 | — | 0.007 | 8.266 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26491.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:25:05
Legacy ID None
System
Full Name 1-Fluoranthen-3-ylpyrrole-2,5-dione
Short Name 1-fluoranthen-3-ylpyrrole-2,5-dione
Formula C20H11NO2
Mass 297.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1134 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix