TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.088 | 3.098 eV |
| ▸ | S2 | A | 0.000 | 3.157 eV |
| ▸ | S3 | B | 0.058 | 3.450 eV |
| ▸ | S4 | A | 0.007 | 3.473 eV |
| ▸ | S5 | A | 0.000 | 3.853 eV |
| ▸ | S6 | B | 0.001 | 3.857 eV |
| ▸ | S7 | A | 0.000 | 4.182 eV |
| ▸ | S8 | B | 0.063 | 4.439 eV |
| ▸ | S9 | B | 0.054 | 4.566 eV |
| ▸ | S10 | A | 0.001 | 4.592 eV |
| ▸ | S11 | B | 0.055 | 4.847 eV |
| ▸ | S12 | A | 0.003 | 4.879 eV |
| ▸ | S13 | B | 0.800 | 5.129 eV |
| ▸ | S14 | A | 0.079 | 5.289 eV |
| ▸ | S15 | B | 0.155 | 5.545 eV |
| ▸ | S16 | A | 0.001 | 5.561 eV |
| ▸ | S17 | B | 0.039 | 5.605 eV |
| ▸ | S18 | A | 0.002 | 5.655 eV |
| ▸ | S19 | B | 0.026 | 5.802 eV |
| ▸ | S20 | A | 0.000 | 5.854 eV |
| ▸ | S21 | B | 0.214 | 5.860 eV |
| ▸ | S22 | A | 0.021 | 5.897 eV |
| ▸ | S23 | A | 0.002 | 6.022 eV |
| ▸ | S24 | B | 0.125 | 6.139 eV |
| ▸ | S25 | B | 0.132 | 6.435 eV |
| ▸ | S26 | A | 0.001 | 6.436 eV |
| ▸ | S27 | B | 0.118 | 6.487 eV |
| ▸ | S28 | A | 0.008 | 6.518 eV |
| ▸ | S29 | A | 0.001 | 6.650 eV |
| ▸ | S30 | B | 0.003 | 6.780 eV |
| ▸ | S31 | A | 0.000 | 6.789 eV |
| ▸ | S32 | B | 0.060 | 6.852 eV |
| ▸ | S33 | A | 0.010 | 6.976 eV |
| ▸ | S34 | B | 0.039 | 6.982 eV |
| ▸ | S35 | B | 0.261 | 7.024 eV |
| ▸ | S36 | A | 0.104 | 7.027 eV |
| ▸ | S37 | A | 0.044 | 7.186 eV |
| ▸ | S38 | B | 0.204 | 7.266 eV |
| ▸ | S39 | B | 0.033 | 7.314 eV |
| ▸ | S40 | A | 0.002 | 7.403 eV |
| ▸ | S41 | B | 0.008 | 7.410 eV |
| ▸ | S42 | B | 0.408 | 7.571 eV |
| ▸ | S43 | A | 0.001 | 7.606 eV |
| ▸ | S44 | B | 0.117 | 7.649 eV |
| ▸ | S45 | A | 0.002 | 7.672 eV |
| ▸ | S46 | B | 0.002 | 7.696 eV |
| ▸ | S47 | A | 0.046 | 7.741 eV |
| ▸ | S48 | A | 0.001 | 7.823 eV |
| ▸ | S49 | B | 0.062 | 7.828 eV |
| ▸ | S50 | B | 0.374 | 7.851 eV |
| ▸ | S51 | A | 0.060 | 7.867 eV |
| ▸ | S52 | B | 0.037 | 7.907 eV |
| ▸ | S53 | A | 0.001 | 7.923 eV |
| ▸ | S54 | A | 0.002 | 7.931 eV |
| ▸ | S55 | A | 0.001 | 7.947 eV |
| ▸ | S56 | B | 0.061 | 7.958 eV |
| ▸ | S57 | B | 0.031 | 7.975 eV |
| ▸ | S58 | A | 0.044 | 7.989 eV |
| ▸ | S59 | B | 0.823 | 8.074 eV |
| ▸ | S60 | A | 0.002 | 8.092 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27875.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:54:19
Added 2026-09-10 20:44:54
Legacy ID None
System
Full Name 2-(1,3-Dioxoindol-1-ium-2-ylidene)-1-oxidoindol-3-one
Short Name CID362453
PubChem CID 362453
Formula C16H8N2O4
Mass 292.2 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1520 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix