TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.020 | 3.708 eV |
| ▸ | S2 | A' | 0.022 | 4.140 eV |
| ▸ | S3 | A' | 1.598 | 4.706 eV |
| ▸ | S4 | A' | 0.811 | 4.796 eV |
| ▸ | S5 | A" | 0.002 | 4.955 eV |
| ▸ | S6 | A' | 0.311 | 5.002 eV |
| ▸ | S7 | A' | 0.109 | 5.185 eV |
| ▸ | S8 | A' | 0.006 | 5.437 eV |
| ▸ | S9 | A' | 0.041 | 5.612 eV |
| ▸ | S10 | A' | 0.085 | 5.627 eV |
| ▸ | S11 | A" | 0.001 | 5.722 eV |
| ▸ | S12 | A' | 0.015 | 5.819 eV |
| ▸ | S13 | A' | 0.161 | 6.059 eV |
| ▸ | S14 | A' | 0.029 | 6.112 eV |
| ▸ | S15 | A' | 0.087 | 6.149 eV |
| ▸ | S16 | A' | 0.015 | 6.377 eV |
| ▸ | S17 | A' | 0.094 | 6.470 eV |
| ▸ | S18 | A' | 0.013 | 6.533 eV |
| ▸ | S19 | A" | 0.000 | 6.572 eV |
| ▸ | S20 | A" | 0.006 | 6.640 eV |
| ▸ | S21 | A" | 0.010 | 6.656 eV |
| ▸ | S22 | A' | 0.018 | 6.695 eV |
| ▸ | S23 | A" | 0.001 | 6.869 eV |
| ▸ | S24 | A' | 0.001 | 6.883 eV |
| ▸ | S25 | A' | 0.006 | 6.893 eV |
| ▸ | S26 | A" | 0.001 | 6.923 eV |
| ▸ | S27 | A" | 0.000 | 6.937 eV |
| ▸ | S28 | A" | 0.000 | 6.958 eV |
| ▸ | S29 | A" | 0.000 | 7.081 eV |
| ▸ | S30 | A" | 0.000 | 7.107 eV |
| ▸ | S31 | A' | 0.965 | 7.162 eV |
| ▸ | S32 | A" | 0.000 | 7.243 eV |
| ▸ | S33 | A' | 0.081 | 7.247 eV |
| ▸ | S34 | A" | 0.001 | 7.314 eV |
| ▸ | S35 | A' | 0.025 | 7.404 eV |
| ▸ | S36 | A" | 0.000 | 7.433 eV |
| ▸ | S37 | A" | 0.000 | 7.466 eV |
| ▸ | S38 | A' | 0.195 | 7.515 eV |
| ▸ | S39 | A" | 0.001 | 7.534 eV |
| ▸ | S40 | A' | 0.001 | 7.601 eV |
| ▸ | S41 | A' | 0.046 | 7.660 eV |
| ▸ | S42 | A" | 0.000 | 7.689 eV |
| ▸ | S43 | A' | 0.265 | 7.746 eV |
| ▸ | S44 | A' | 0.392 | 7.776 eV |
| ▸ | S45 | A' | 0.950 | 7.833 eV |
| ▸ | S46 | A" | 0.002 | 7.836 eV |
| ▸ | S47 | A" | 0.001 | 7.842 eV |
| ▸ | S48 | A' | 0.086 | 7.932 eV |
| ▸ | S49 | A" | 0.001 | 7.943 eV |
| ▸ | S50 | A" | 0.000 | 7.954 eV |
| ▸ | S51 | A' | 0.076 | 8.000 eV |
| ▸ | S52 | A" | 0.000 | 8.016 eV |
| ▸ | S53 | A' | 0.069 | 8.032 eV |
| ▸ | S54 | A" | 0.001 | 8.039 eV |
| ▸ | S55 | A" | 0.001 | 8.061 eV |
| ▸ | S56 | A" | 0.002 | 8.142 eV |
| ▸ | S57 | A' | 0.028 | 8.146 eV |
| ▸ | S58 | A" | 0.000 | 8.159 eV |
| ▸ | S59 | A" | 0.000 | 8.171 eV |
| ▸ | S60 | A' | 0.006 | 8.196 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25844.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:47:38
Added 2026-09-10 20:39:33
Legacy ID None
System
Full Name (E)-1-pyren-2-yl-N-(1,2,4-triazol-4-yl)methanimine
Short Name CID156012927
PubChem CID 156012927
Formula C19H12N4
Mass 296.3 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 |
|---|---|---|---|---|---|---|---|
| 1502 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix