TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | Au | 0.017 | 4.049 eV |
| ▸ | S2 | Ag | 0.000 | 4.050 eV |
| ▸ | S3 | Au | 1.133 | 4.126 eV |
| ▸ | S4 | Ag | 0.000 | 4.197 eV |
| ▸ | S5 | Au | 0.001 | 4.805 eV |
| ▸ | S6 | Ag | 0.000 | 4.807 eV |
| ▸ | S7 | Au | 0.147 | 5.053 eV |
| ▸ | S8 | Ag | 0.000 | 5.109 eV |
| ▸ | S9 | Au | 0.001 | 5.189 eV |
| ▸ | S10 | Ag | 0.000 | 5.190 eV |
| ▸ | S11 | Au | 0.101 | 5.218 eV |
| ▸ | S12 | Au | 1.260 | 5.304 eV |
| ▸ | S13 | Ag | 0.000 | 5.339 eV |
| ▸ | S14 | Ag | 0.000 | 5.363 eV |
| ▸ | S15 | Au | 0.062 | 5.459 eV |
| ▸ | S16 | Au | 0.196 | 5.579 eV |
| ▸ | S17 | Ag | 0.000 | 5.596 eV |
| ▸ | S18 | Au | 0.358 | 5.662 eV |
| ▸ | S19 | Ag | 0.000 | 5.717 eV |
| ▸ | S20 | Au | 0.019 | 5.771 eV |
| ▸ | S21 | Ag | 0.000 | 5.771 eV |
| ▸ | S22 | Ag | 0.000 | 5.863 eV |
| ▸ | S23 | Au | 1.476 | 5.885 eV |
| ▸ | S24 | Au | 0.228 | 5.908 eV |
| ▸ | S25 | Ag | 0.000 | 5.917 eV |
| ▸ | S26 | Au | 0.876 | 5.958 eV |
| ▸ | S27 | Ag | 0.000 | 5.978 eV |
| ▸ | S28 | Au | 0.177 | 6.004 eV |
| ▸ | S29 | Ag | 0.000 | 6.012 eV |
| ▸ | S30 | Au | 0.053 | 6.077 eV |
| ▸ | S31 | Ag | 0.000 | 6.151 eV |
| ▸ | S32 | Au | 0.018 | 6.171 eV |
| ▸ | S33 | Au | 0.007 | 6.182 eV |
| ▸ | S34 | Ag | 0.000 | 6.184 eV |
| ▸ | S35 | Ag | 0.000 | 6.228 eV |
| ▸ | S36 | Au | 0.012 | 6.232 eV |
| ▸ | S37 | Ag | 0.000 | 6.263 eV |
| ▸ | S38 | Au | 0.009 | 6.366 eV |
| ▸ | S39 | Au | 0.161 | 6.586 eV |
| ▸ | S40 | Au | 0.009 | 6.595 eV |
| ▸ | S41 | Ag | 0.000 | 6.599 eV |
| ▸ | S42 | Ag | 0.000 | 6.614 eV |
| ▸ | S43 | Ag | 0.000 | 6.654 eV |
| ▸ | S44 | Au | 0.012 | 6.654 eV |
| ▸ | S45 | Ag | 0.000 | 6.724 eV |
| ▸ | S46 | Au | 0.004 | 6.738 eV |
| ▸ | S47 | Ag | 0.000 | 6.755 eV |
| ▸ | S48 | Au | 0.004 | 6.760 eV |
| ▸ | S49 | Ag | 0.000 | 6.790 eV |
| ▸ | S50 | Au | 0.003 | 6.797 eV |
| ▸ | S51 | Au | 0.169 | 6.833 eV |
| ▸ | S52 | Ag | 0.000 | 6.842 eV |
| ▸ | S53 | Au | 0.015 | 6.865 eV |
| ▸ | S54 | Ag | 0.000 | 6.866 eV |
| ▸ | S55 | Au | 0.056 | 6.912 eV |
| ▸ | S56 | Ag | 0.000 | 6.913 eV |
| ▸ | S57 | Ag | 0.000 | 6.950 eV |
| ▸ | S58 | Au | 1.713 | 6.953 eV |
| ▸ | S59 | Au | 0.265 | 6.970 eV |
| ▸ | S60 | Ag | 0.000 | 6.996 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41889.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:43:53
Added 2026-09-15 07:17:55
Legacy ID None
System
Full Name 1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene
Short Name 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene
Formula C40H26
Mass 506.6 u
Point Group Ci
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 |
|---|---|---|---|---|---|---|---|
| 2092 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix