TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.505 eV |
| ▸ | S2 | A' | 0.085 | 3.866 eV |
| ▸ | S3 | A' | 0.196 | 4.195 eV |
| ▸ | S4 | A' | 0.001 | 4.854 eV |
| ▸ | S5 | A" | 0.000 | 5.206 eV |
| ▸ | S6 | A" | 0.000 | 5.360 eV |
| ▸ | S7 | A' | 0.279 | 5.940 eV |
| ▸ | S8 | A' | 2.132 | 5.992 eV |
| ▸ | S9 | A' | 0.034 | 6.270 eV |
| ▸ | S10 | A' | 0.072 | 6.324 eV |
| ▸ | S11 | A" | 0.000 | 6.342 eV |
| ▸ | S12 | A" | 0.006 | 6.640 eV |
| ▸ | S13 | A' | 0.353 | 6.739 eV |
| ▸ | S14 | A' | 0.008 | 6.822 eV |
| ▸ | S15 | A" | 0.000 | 6.900 eV |
| ▸ | S16 | A' | 0.244 | 6.975 eV |
| ▸ | S17 | A" | 0.000 | 7.085 eV |
| ▸ | S18 | A" | 0.000 | 7.252 eV |
| ▸ | S19 | A' | 0.017 | 7.402 eV |
| ▸ | S20 | A" | 0.003 | 7.483 eV |
| ▸ | S21 | A' | 0.004 | 7.592 eV |
| ▸ | S22 | A" | 0.000 | 7.610 eV |
| ▸ | S23 | A" | 0.004 | 7.831 eV |
| ▸ | S24 | A' | 0.060 | 7.890 eV |
| ▸ | S25 | A' | 0.044 | 7.923 eV |
| ▸ | S26 | A" | 0.000 | 7.948 eV |
| ▸ | S27 | A' | 0.485 | 8.070 eV |
| ▸ | S28 | A" | 0.000 | 8.096 eV |
| ▸ | S29 | A" | 0.013 | 8.213 eV |
| ▸ | S30 | A" | 0.000 | 8.238 eV |
| ▸ | S31 | A" | 0.000 | 8.273 eV |
| ▸ | S32 | A' | 0.000 | 8.349 eV |
| ▸ | S33 | A" | 0.000 | 8.378 eV |
| ▸ | S34 | A" | 0.000 | 8.411 eV |
| ▸ | S35 | A' | 0.014 | 8.419 eV |
| ▸ | S36 | A" | 0.002 | 8.461 eV |
| ▸ | S37 | A' | 0.000 | 8.522 eV |
| ▸ | S38 | A" | 0.001 | 8.568 eV |
| ▸ | S39 | A" | 0.001 | 8.613 eV |
| ▸ | S40 | A' | 0.007 | 8.616 eV |
| ▸ | S41 | A" | 0.001 | 8.618 eV |
| ▸ | S42 | A" | 0.001 | 8.677 eV |
| ▸ | S43 | A" | 0.000 | 8.705 eV |
| ▸ | S44 | A" | 0.000 | 8.807 eV |
| ▸ | S45 | A' | 0.004 | 8.947 eV |
| ▸ | S46 | A" | 0.000 | 9.027 eV |
| ▸ | S47 | A' | 0.025 | 9.028 eV |
| ▸ | S48 | A' | 0.074 | 9.046 eV |
| ▸ | S49 | A" | 0.002 | 9.137 eV |
| ▸ | S50 | A" | 0.000 | 9.166 eV |
| ▸ | S51 | A' | 0.252 | 9.182 eV |
| ▸ | S52 | A" | 0.000 | 9.184 eV |
| ▸ | S53 | A" | 0.000 | 9.222 eV |
| ▸ | S54 | A' | 0.214 | 9.268 eV |
| ▸ | S55 | A" | 0.004 | 9.319 eV |
| ▸ | S56 | A" | 0.000 | 9.331 eV |
| ▸ | S57 | A" | 0.002 | 9.393 eV |
| ▸ | S58 | A" | 0.005 | 9.424 eV |
| ▸ | S59 | A" | 0.001 | 9.426 eV |
| ▸ | S60 | A' | 0.030 | 9.428 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18242.91
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:08:03
Added 2026-09-10 19:41:09
Legacy ID None
System
Full Name 2-Fluorophenazine
Short Name 2-fluorophenazine
PubChem CID 261385
Formula C12H7FN2
Mass 198.2 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1219 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix