TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.108 eV |
| ▸ | S2 | A" | 0.000 | 3.485 eV |
| ▸ | S3 | A' | 0.052 | 3.796 eV |
| ▸ | S4 | A' | 0.069 | 4.271 eV |
| ▸ | S5 | A' | 0.142 | 4.546 eV |
| ▸ | S6 | A" | 0.000 | 4.966 eV |
| ▸ | S7 | A' | 0.178 | 5.015 eV |
| ▸ | S8 | A" | 0.000 | 5.298 eV |
| ▸ | S9 | A' | 0.209 | 5.402 eV |
| ▸ | S10 | A" | 0.001 | 5.476 eV |
| ▸ | S11 | A' | 0.097 | 5.532 eV |
| ▸ | S12 | A" | 0.004 | 5.776 eV |
| ▸ | S13 | A' | 0.021 | 5.929 eV |
| ▸ | S14 | A" | 0.000 | 5.942 eV |
| ▸ | S15 | A' | 0.170 | 6.062 eV |
| ▸ | S16 | A' | 0.469 | 6.155 eV |
| ▸ | S17 | A" | 0.000 | 6.298 eV |
| ▸ | S18 | A' | 0.179 | 6.397 eV |
| ▸ | S19 | A" | 0.000 | 6.434 eV |
| ▸ | S20 | A' | 0.402 | 6.576 eV |
| ▸ | S21 | A' | 0.118 | 6.639 eV |
| ▸ | S22 | A" | 0.000 | 6.803 eV |
| ▸ | S23 | A" | 0.003 | 6.862 eV |
| ▸ | S24 | A' | 0.049 | 6.929 eV |
| ▸ | S25 | A" | 0.001 | 7.004 eV |
| ▸ | S26 | A" | 0.000 | 7.104 eV |
| ▸ | S27 | A" | 0.001 | 7.203 eV |
| ▸ | S28 | A' | 0.064 | 7.212 eV |
| ▸ | S29 | A' | 0.085 | 7.266 eV |
| ▸ | S30 | A" | 0.004 | 7.457 eV |
| ▸ | S31 | A" | 0.000 | 7.485 eV |
| ▸ | S32 | A' | 0.542 | 7.528 eV |
| ▸ | S33 | A' | 0.022 | 7.540 eV |
| ▸ | S34 | A" | 0.002 | 7.549 eV |
| ▸ | S35 | A' | 0.077 | 7.628 eV |
| ▸ | S36 | A" | 0.000 | 7.709 eV |
| ▸ | S37 | A' | 0.055 | 7.720 eV |
| ▸ | S38 | A' | 0.033 | 7.799 eV |
| ▸ | S39 | A" | 0.000 | 7.871 eV |
| ▸ | S40 | A" | 0.001 | 7.917 eV |
| ▸ | S41 | A' | 0.078 | 7.996 eV |
| ▸ | S42 | A" | 0.000 | 8.023 eV |
| ▸ | S43 | A" | 0.000 | 8.123 eV |
| ▸ | S44 | A' | 0.146 | 8.131 eV |
| ▸ | S45 | A' | 0.435 | 8.248 eV |
| ▸ | S46 | A" | 0.000 | 8.254 eV |
| ▸ | S47 | A" | 0.001 | 8.281 eV |
| ▸ | S48 | A" | 0.002 | 8.346 eV |
| ▸ | S49 | A" | 0.000 | 8.383 eV |
| ▸ | S50 | A' | 0.407 | 8.391 eV |
| ▸ | S51 | A" | 0.012 | 8.396 eV |
| ▸ | S52 | A' | 0.065 | 8.432 eV |
| ▸ | S53 | A" | 0.000 | 8.446 eV |
| ▸ | S54 | A" | 0.000 | 8.520 eV |
| ▸ | S55 | A' | 0.104 | 8.541 eV |
| ▸ | S56 | A" | 0.000 | 8.563 eV |
| ▸ | S57 | A" | 0.005 | 8.583 eV |
| ▸ | S58 | A" | 0.000 | 8.639 eV |
| ▸ | S59 | A" | 0.001 | 8.716 eV |
| ▸ | S60 | A" | 0.000 | 8.762 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23722.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:50:51
Added 2026-09-10 21:05:11
Legacy ID None
System
Full Name Naphtho[2,3-g][2,1,3]benzoxadiazole-6,11-dione
Short Name GNF-Pf-3919
PubChem CID 619491
Formula C14H6N2O3
Mass 250.2 u
Point Group Cs
Orientation xy
Aliases
anthra[1,2-c]1,2,5-oxadiazole-6,11-dione
Anthra[1,2-c][1,2,5]oxadiazole-6,11-dione
Anthra[1,2-c]furazan-6,11(6H,11H)-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 |
|---|---|---|---|---|---|---|---|
| 1608 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix