TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.772 | 3.544 eV |
| ▸ | S2 | A' | 0.094 | 3.868 eV |
| ▸ | S3 | A" | 0.000 | 4.537 eV |
| ▸ | S4 | A' | 0.022 | 4.583 eV |
| ▸ | S5 | A' | 0.051 | 4.620 eV |
| ▸ | S6 | A" | 0.004 | 4.900 eV |
| ▸ | S7 | A' | 0.004 | 4.935 eV |
| ▸ | S8 | A' | 0.366 | 4.963 eV |
| ▸ | S9 | A" | 0.005 | 5.084 eV |
| ▸ | S10 | A' | 0.033 | 5.118 eV |
| ▸ | S11 | A" | 0.000 | 5.223 eV |
| ▸ | S12 | A' | 0.119 | 5.390 eV |
| ▸ | S13 | A' | 0.318 | 5.614 eV |
| ▸ | S14 | A' | 0.149 | 5.735 eV |
| ▸ | S15 | A' | 0.029 | 5.769 eV |
| ▸ | S16 | A' | 0.224 | 5.874 eV |
| ▸ | S17 | A' | 0.194 | 6.077 eV |
| ▸ | S18 | A" | 0.001 | 6.101 eV |
| ▸ | S19 | A' | 0.627 | 6.216 eV |
| ▸ | S20 | A' | 0.015 | 6.285 eV |
| ▸ | S21 | A' | 0.109 | 6.381 eV |
| ▸ | S22 | A" | 0.000 | 6.382 eV |
| ▸ | S23 | A' | 0.015 | 6.535 eV |
| ▸ | S24 | A' | 0.326 | 6.586 eV |
| ▸ | S25 | A" | 0.000 | 6.681 eV |
| ▸ | S26 | A' | 0.066 | 6.686 eV |
| ▸ | S27 | A" | 0.000 | 6.712 eV |
| ▸ | S28 | A' | 0.258 | 6.758 eV |
| ▸ | S29 | A' | 0.230 | 6.882 eV |
| ▸ | S30 | A' | 0.061 | 6.938 eV |
| ▸ | S31 | A" | 0.001 | 6.939 eV |
| ▸ | S32 | A' | 0.073 | 6.957 eV |
| ▸ | S33 | A" | 0.000 | 7.034 eV |
| ▸ | S34 | A" | 0.000 | 7.119 eV |
| ▸ | S35 | A" | 0.000 | 7.130 eV |
| ▸ | S36 | A" | 0.001 | 7.179 eV |
| ▸ | S37 | A' | 0.368 | 7.187 eV |
| ▸ | S38 | A" | 0.000 | 7.215 eV |
| ▸ | S39 | A' | 0.400 | 7.239 eV |
| ▸ | S40 | A" | 0.000 | 7.279 eV |
| ▸ | S41 | A" | 0.001 | 7.323 eV |
| ▸ | S42 | A" | 0.000 | 7.377 eV |
| ▸ | S43 | A' | 0.198 | 7.380 eV |
| ▸ | S44 | A' | 0.301 | 7.463 eV |
| ▸ | S45 | A" | 0.000 | 7.480 eV |
| ▸ | S46 | A' | 0.192 | 7.514 eV |
| ▸ | S47 | A" | 0.000 | 7.522 eV |
| ▸ | S48 | A" | 0.000 | 7.554 eV |
| ▸ | S49 | A' | 0.160 | 7.629 eV |
| ▸ | S50 | A" | 0.000 | 7.651 eV |
| ▸ | S51 | A" | 0.000 | 7.727 eV |
| ▸ | S52 | A' | 0.056 | 7.730 eV |
| ▸ | S53 | A" | 0.000 | 7.742 eV |
| ▸ | S54 | A' | 0.012 | 7.815 eV |
| ▸ | S55 | A" | 0.000 | 7.825 eV |
| ▸ | S56 | A" | 0.000 | 7.853 eV |
| ▸ | S57 | A" | 0.004 | 7.930 eV |
| ▸ | S58 | A' | 0.547 | 7.930 eV |
| ▸ | S59 | A' | 0.486 | 7.937 eV |
| ▸ | S60 | A" | 0.000 | 7.950 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49354.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:28:28
Added 2026-09-14 06:55:14
Legacy ID None
System
Full Name 2,4-Dichloro-6-pyren-1-yl-1,3,5-triazine
Short Name 2,4-dichloro-6-pyren-1-yl-1,3,5-triazine
PubChem CID 76698
Formula C19H9Cl2N3
Mass 350.2 u
Point Group Cs
Orientation xy
Aliases 1,3,5-Triazine, 2,4-dichloro-6-(1-pyrenyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1779 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix