TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.548 eV |
| ▸ | S2 | — | 0.000 | 4.003 eV |
| ▸ | S3 | — | 0.007 | 4.064 eV |
| ▸ | S4 | — | 0.424 | 4.186 eV |
| ▸ | S5 | — | 0.001 | 4.540 eV |
| ▸ | S6 | — | 0.001 | 4.711 eV |
| ▸ | S7 | — | 0.001 | 4.884 eV |
| ▸ | S8 | — | 0.003 | 4.911 eV |
| ▸ | S9 | — | 0.004 | 5.133 eV |
| ▸ | S10 | — | 0.560 | 5.362 eV |
| ▸ | S11 | — | 0.001 | 5.631 eV |
| ▸ | S12 | — | 0.001 | 5.635 eV |
| ▸ | S13 | — | 0.063 | 5.898 eV |
| ▸ | S14 | — | 1.064 | 5.949 eV |
| ▸ | S15 | — | 0.003 | 6.018 eV |
| ▸ | S16 | — | 0.327 | 6.082 eV |
| ▸ | S17 | — | 0.008 | 6.122 eV |
| ▸ | S18 | — | 0.007 | 6.354 eV |
| ▸ | S19 | — | 0.369 | 6.458 eV |
| ▸ | S20 | — | 0.024 | 6.572 eV |
| ▸ | S21 | — | 0.000 | 6.663 eV |
| ▸ | S22 | — | 0.006 | 6.692 eV |
| ▸ | S23 | — | 0.014 | 6.851 eV |
| ▸ | S24 | — | 0.001 | 6.871 eV |
| ▸ | S25 | — | 0.001 | 6.937 eV |
| ▸ | S26 | — | 0.002 | 6.951 eV |
| ▸ | S27 | — | 0.023 | 6.972 eV |
| ▸ | S28 | — | 0.045 | 7.087 eV |
| ▸ | S29 | — | 0.166 | 7.123 eV |
| ▸ | S30 | — | 0.079 | 7.190 eV |
| ▸ | S31 | — | 1.233 | 7.201 eV |
| ▸ | S32 | — | 0.088 | 7.263 eV |
| ▸ | S33 | — | 0.013 | 7.333 eV |
| ▸ | S34 | — | 0.027 | 7.369 eV |
| ▸ | S35 | — | 0.005 | 7.416 eV |
| ▸ | S36 | — | 0.007 | 7.446 eV |
| ▸ | S37 | — | 0.018 | 7.483 eV |
| ▸ | S38 | — | 0.021 | 7.636 eV |
| ▸ | S39 | — | 0.003 | 7.679 eV |
| ▸ | S40 | — | 0.099 | 7.695 eV |
| ▸ | S41 | — | 0.176 | 7.715 eV |
| ▸ | S42 | — | 0.185 | 7.724 eV |
| ▸ | S43 | — | 0.016 | 7.744 eV |
| ▸ | S44 | — | 0.506 | 7.758 eV |
| ▸ | S45 | — | 0.045 | 7.790 eV |
| ▸ | S46 | — | 0.379 | 7.800 eV |
| ▸ | S47 | — | 0.065 | 7.851 eV |
| ▸ | S48 | — | 0.019 | 7.869 eV |
| ▸ | S49 | — | 0.021 | 7.914 eV |
| ▸ | S50 | — | 0.013 | 7.957 eV |
| ▸ | S51 | — | 0.008 | 7.965 eV |
| ▸ | S52 | — | 0.002 | 8.002 eV |
| ▸ | S53 | — | 0.006 | 8.005 eV |
| ▸ | S54 | — | 0.032 | 8.025 eV |
| ▸ | S55 | — | 0.012 | 8.074 eV |
| ▸ | S56 | — | 0.011 | 8.090 eV |
| ▸ | S57 | — | 0.027 | 8.100 eV |
| ▸ | S58 | — | 0.001 | 8.146 eV |
| ▸ | S59 | — | 0.016 | 8.163 eV |
| ▸ | S60 | — | 0.137 | 8.194 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26491.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:40:09
Added 2026-09-10 21:28:17
Legacy ID None
System
Full Name 1-Pyren-1-ylpyrrole-2,5-dione
Short Name n-(1-pyrenyl)maleimide
PubChem CID 626783
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 |
|---|---|---|---|---|---|---|---|
| 1700 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix