TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.597 eV |
| ▸ | S2 | — | 0.001 | 3.985 eV |
| ▸ | S3 | — | 0.003 | 4.077 eV |
| ▸ | S4 | — | 0.346 | 4.214 eV |
| ▸ | S5 | — | 0.000 | 4.648 eV |
| ▸ | S6 | — | 0.002 | 4.725 eV |
| ▸ | S7 | — | 0.003 | 4.825 eV |
| ▸ | S8 | — | 0.004 | 4.830 eV |
| ▸ | S9 | — | 0.010 | 5.201 eV |
| ▸ | S10 | — | 0.579 | 5.355 eV |
| ▸ | S11 | — | 0.000 | 5.508 eV |
| ▸ | S12 | — | 0.013 | 5.629 eV |
| ▸ | S13 | — | 0.012 | 5.920 eV |
| ▸ | S14 | — | 0.571 | 6.011 eV |
| ▸ | S15 | — | 0.793 | 6.024 eV |
| ▸ | S16 | — | 0.001 | 6.098 eV |
| ▸ | S17 | — | 0.005 | 6.147 eV |
| ▸ | S18 | — | 0.019 | 6.251 eV |
| ▸ | S19 | — | 0.282 | 6.467 eV |
| ▸ | S20 | — | 0.102 | 6.481 eV |
| ▸ | S21 | — | 0.003 | 6.664 eV |
| ▸ | S22 | — | 0.003 | 6.750 eV |
| ▸ | S23 | — | 0.012 | 6.869 eV |
| ▸ | S24 | — | 0.001 | 6.878 eV |
| ▸ | S25 | — | 0.001 | 6.961 eV |
| ▸ | S26 | — | 0.007 | 6.979 eV |
| ▸ | S27 | — | 0.001 | 6.993 eV |
| ▸ | S28 | — | 0.002 | 7.126 eV |
| ▸ | S29 | — | 0.047 | 7.145 eV |
| ▸ | S30 | — | 1.511 | 7.176 eV |
| ▸ | S31 | — | 0.007 | 7.257 eV |
| ▸ | S32 | — | 0.003 | 7.314 eV |
| ▸ | S33 | — | 0.021 | 7.330 eV |
| ▸ | S34 | — | 0.006 | 7.429 eV |
| ▸ | S35 | — | 0.020 | 7.473 eV |
| ▸ | S36 | — | 0.007 | 7.532 eV |
| ▸ | S37 | — | 0.130 | 7.563 eV |
| ▸ | S38 | — | 0.022 | 7.643 eV |
| ▸ | S39 | — | 0.023 | 7.658 eV |
| ▸ | S40 | — | 0.298 | 7.674 eV |
| ▸ | S41 | — | 0.051 | 7.701 eV |
| ▸ | S42 | — | 0.003 | 7.719 eV |
| ▸ | S43 | — | 0.331 | 7.733 eV |
| ▸ | S44 | — | 0.526 | 7.753 eV |
| ▸ | S45 | — | 0.090 | 7.770 eV |
| ▸ | S46 | — | 0.118 | 7.820 eV |
| ▸ | S47 | — | 0.098 | 7.836 eV |
| ▸ | S48 | — | 0.023 | 7.858 eV |
| ▸ | S49 | — | 0.011 | 7.869 eV |
| ▸ | S50 | — | 0.025 | 7.888 eV |
| ▸ | S51 | — | 0.004 | 7.904 eV |
| ▸ | S52 | — | 0.008 | 7.913 eV |
| ▸ | S53 | — | 0.005 | 7.945 eV |
| ▸ | S54 | — | 0.003 | 7.995 eV |
| ▸ | S55 | — | 0.011 | 8.026 eV |
| ▸ | S56 | — | 0.022 | 8.058 eV |
| ▸ | S57 | — | 0.012 | 8.094 eV |
| ▸ | S58 | — | 0.015 | 8.125 eV |
| ▸ | S59 | — | 0.024 | 8.192 eV |
| ▸ | S60 | — | 0.025 | 8.208 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26491.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:50:14
Added 2026-09-10 21:07:04
Legacy ID None
System
Full Name 1-Pyren-4-ylpyrrole-2,5-dione
Short Name N-(3-Pyrene)maleimide
PubChem CID 92324
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 |
|---|---|---|---|---|---|---|---|
| 1616 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix