TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.001 | 3.841 eV |
| ▸ | S2 | A' | 0.029 | 3.973 eV |
| ▸ | S3 | A" | 0.000 | 4.422 eV |
| ▸ | S4 | A' | 0.084 | 4.737 eV |
| ▸ | S5 | A" | 0.000 | 4.844 eV |
| ▸ | S6 | A' | 0.019 | 5.011 eV |
| ▸ | S7 | A' | 0.035 | 5.133 eV |
| ▸ | S8 | A' | 0.166 | 5.275 eV |
| ▸ | S9 | A' | 0.754 | 5.469 eV |
| ▸ | S10 | A" | 0.000 | 5.593 eV |
| ▸ | S11 | A" | 0.000 | 5.992 eV |
| ▸ | S12 | A' | 0.560 | 6.039 eV |
| ▸ | S13 | A' | 0.058 | 6.316 eV |
| ▸ | S14 | A' | 0.541 | 6.351 eV |
| ▸ | S15 | A" | 0.000 | 6.458 eV |
| ▸ | S16 | A' | 0.177 | 6.498 eV |
| ▸ | S17 | A' | 0.067 | 6.601 eV |
| ▸ | S18 | A" | 0.001 | 6.602 eV |
| ▸ | S19 | A' | 0.270 | 6.855 eV |
| ▸ | S20 | A" | 0.000 | 6.917 eV |
| ▸ | S21 | A' | 0.088 | 7.044 eV |
| ▸ | S22 | A" | 0.000 | 7.060 eV |
| ▸ | S23 | A" | 0.000 | 7.169 eV |
| ▸ | S24 | A" | 0.000 | 7.232 eV |
| ▸ | S25 | A' | 0.234 | 7.297 eV |
| ▸ | S26 | A' | 0.238 | 7.435 eV |
| ▸ | S27 | A" | 0.001 | 7.464 eV |
| ▸ | S28 | A' | 0.099 | 7.501 eV |
| ▸ | S29 | A" | 0.001 | 7.608 eV |
| ▸ | S30 | A" | 0.000 | 7.685 eV |
| ▸ | S31 | A' | 0.012 | 7.694 eV |
| ▸ | S32 | A" | 0.009 | 7.697 eV |
| ▸ | S33 | A" | 0.000 | 7.788 eV |
| ▸ | S34 | A' | 0.009 | 7.814 eV |
| ▸ | S35 | A' | 0.016 | 7.864 eV |
| ▸ | S36 | A" | 0.001 | 7.993 eV |
| ▸ | S37 | A' | 0.097 | 8.020 eV |
| ▸ | S38 | A" | 0.005 | 8.021 eV |
| ▸ | S39 | A' | 0.225 | 8.063 eV |
| ▸ | S40 | A" | 0.001 | 8.101 eV |
| ▸ | S41 | A" | 0.002 | 8.230 eV |
| ▸ | S42 | A' | 0.104 | 8.272 eV |
| ▸ | S43 | A' | 0.050 | 8.289 eV |
| ▸ | S44 | A" | 0.000 | 8.330 eV |
| ▸ | S45 | A" | 0.005 | 8.347 eV |
| ▸ | S46 | A" | 0.000 | 8.368 eV |
| ▸ | S47 | A' | 0.059 | 8.395 eV |
| ▸ | S48 | A' | 0.305 | 8.409 eV |
| ▸ | S49 | A" | 0.002 | 8.412 eV |
| ▸ | S50 | A" | 0.002 | 8.444 eV |
| ▸ | S51 | A' | 0.043 | 8.469 eV |
| ▸ | S52 | A" | 0.003 | 8.479 eV |
| ▸ | S53 | A" | 0.000 | 8.536 eV |
| ▸ | S54 | A' | 0.162 | 8.581 eV |
| ▸ | S55 | A' | 0.161 | 8.650 eV |
| ▸ | S56 | A" | 0.000 | 8.685 eV |
| ▸ | S57 | A" | 0.000 | 8.696 eV |
| ▸ | S58 | A" | 0.000 | 8.724 eV |
| ▸ | S59 | A" | 0.001 | 8.744 eV |
| ▸ | S60 | A" | 0.000 | 8.828 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22748.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:48:23
Added 2026-09-10 21:27:37
Legacy ID None
System
Full Name Isoindolo[2,3-a]quinazoline-5,11-dione
Short Name isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID 12344327
Formula C15H8N2O2
Mass 248.2 u
Point Group Cs
Orientation xy
Aliases Isoindolo [2,1-a]quinazoline-5,11-dione
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 |
|---|---|---|---|---|---|---|---|
| 1697 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix