TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.013 | 2.373 eV |
| ▸ | S2 | — | 0.384 | 3.292 eV |
| ▸ | S3 | — | 0.095 | 3.944 eV |
| ▸ | S4 | — | 0.137 | 4.107 eV |
| ▸ | S5 | — | 0.035 | 4.349 eV |
| ▸ | S6 | — | 0.112 | 4.530 eV |
| ▸ | S7 | — | 0.008 | 4.573 eV |
| ▸ | S8 | — | 0.035 | 4.854 eV |
| ▸ | S9 | — | 0.100 | 5.026 eV |
| ▸ | S10 | — | 0.125 | 5.225 eV |
| ▸ | S11 | — | 0.045 | 5.489 eV |
| ▸ | S12 | — | 0.080 | 5.607 eV |
| ▸ | S13 | — | 0.402 | 5.850 eV |
| ▸ | S14 | — | 0.572 | 5.923 eV |
| ▸ | S15 | — | 0.368 | 5.940 eV |
| ▸ | S16 | — | 0.002 | 6.159 eV |
| ▸ | S17 | — | 0.035 | 6.171 eV |
| ▸ | S18 | — | 0.024 | 6.216 eV |
| ▸ | S19 | — | 0.155 | 6.418 eV |
| ▸ | S20 | — | 0.416 | 6.437 eV |
| ▸ | S21 | — | 0.024 | 6.470 eV |
| ▸ | S22 | — | 0.066 | 6.499 eV |
| ▸ | S23 | — | 0.068 | 6.572 eV |
| ▸ | S24 | — | 0.003 | 6.598 eV |
| ▸ | S25 | — | 0.071 | 6.606 eV |
| ▸ | S26 | — | 0.075 | 6.671 eV |
| ▸ | S27 | — | 0.022 | 6.736 eV |
| ▸ | S28 | — | 0.048 | 6.803 eV |
| ▸ | S29 | — | 0.205 | 6.835 eV |
| ▸ | S30 | — | 0.128 | 6.913 eV |
| ▸ | S31 | — | 0.083 | 6.927 eV |
| ▸ | S32 | — | 0.171 | 6.969 eV |
| ▸ | S33 | — | 0.308 | 7.024 eV |
| ▸ | S34 | — | 0.067 | 7.059 eV |
| ▸ | S35 | — | 0.018 | 7.149 eV |
| ▸ | S36 | — | 0.094 | 7.189 eV |
| ▸ | S37 | — | 0.015 | 7.212 eV |
| ▸ | S38 | — | 0.007 | 7.257 eV |
| ▸ | S39 | — | 0.026 | 7.295 eV |
| ▸ | S40 | — | 0.008 | 7.300 eV |
| ▸ | S41 | — | 0.128 | 7.376 eV |
| ▸ | S42 | — | 0.023 | 7.401 eV |
| ▸ | S43 | — | 0.031 | 7.448 eV |
| ▸ | S44 | — | 0.041 | 7.464 eV |
| ▸ | S45 | — | 0.052 | 7.478 eV |
| ▸ | S46 | — | 0.128 | 7.526 eV |
| ▸ | S47 | — | 0.170 | 7.591 eV |
| ▸ | S48 | — | 0.009 | 7.634 eV |
| ▸ | S49 | — | 0.276 | 7.642 eV |
| ▸ | S50 | — | 0.015 | 7.699 eV |
| ▸ | S51 | — | 0.051 | 7.715 eV |
| ▸ | S52 | — | 0.007 | 7.745 eV |
| ▸ | S53 | — | 0.016 | 7.793 eV |
| ▸ | S54 | — | 0.009 | 7.819 eV |
| ▸ | S55 | — | 0.013 | 7.845 eV |
| ▸ | S56 | — | 0.012 | 7.861 eV |
| ▸ | S57 | — | 0.024 | 7.922 eV |
| ▸ | S58 | — | 0.003 | 7.943 eV |
| ▸ | S59 | — | 0.011 | 7.968 eV |
| ▸ | S60 | — | 0.000 | 7.985 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24508.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:15:28
Added 2026-09-10 20:47:24
Legacy ID None
System
Full Name (3E)-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one
Short Name CID52941426
PubChem CID 52941426
Formula C20H15NO
Mass 285.3 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 |
|---|---|---|---|---|---|---|---|
| 1531 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix