TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.149 | 3.127 eV |
| ▸ | S2 | A' | 0.002 | 3.977 eV |
| ▸ | S3 | A' | 0.106 | 4.093 eV |
| ▸ | S4 | A' | 0.053 | 4.337 eV |
| ▸ | S5 | A' | 0.042 | 4.398 eV |
| ▸ | S6 | A' | 0.118 | 4.538 eV |
| ▸ | S7 | A' | 0.001 | 4.818 eV |
| ▸ | S8 | A' | 0.006 | 4.964 eV |
| ▸ | S9 | A' | 0.051 | 5.069 eV |
| ▸ | S10 | A" | 0.000 | 5.107 eV |
| ▸ | S11 | A' | 0.235 | 5.265 eV |
| ▸ | S12 | A" | 0.001 | 5.266 eV |
| ▸ | S13 | A' | 0.141 | 5.577 eV |
| ▸ | S14 | A' | 0.013 | 5.641 eV |
| ▸ | S15 | A" | 0.000 | 5.681 eV |
| ▸ | S16 | A' | 0.156 | 5.736 eV |
| ▸ | S17 | A' | 0.494 | 5.787 eV |
| ▸ | S18 | A" | 0.000 | 6.021 eV |
| ▸ | S19 | A' | 0.018 | 6.049 eV |
| ▸ | S20 | A' | 0.007 | 6.108 eV |
| ▸ | S21 | A" | 0.000 | 6.143 eV |
| ▸ | S22 | A" | 0.000 | 6.188 eV |
| ▸ | S23 | A' | 0.154 | 6.236 eV |
| ▸ | S24 | A" | 0.000 | 6.259 eV |
| ▸ | S25 | A' | 0.090 | 6.264 eV |
| ▸ | S26 | A' | 0.048 | 6.322 eV |
| ▸ | S27 | A" | 0.000 | 6.378 eV |
| ▸ | S28 | A' | 0.120 | 6.382 eV |
| ▸ | S29 | A" | 0.000 | 6.427 eV |
| ▸ | S30 | A' | 0.898 | 6.443 eV |
| ▸ | S31 | A' | 0.034 | 6.575 eV |
| ▸ | S32 | A" | 0.000 | 6.616 eV |
| ▸ | S33 | A' | 0.030 | 6.642 eV |
| ▸ | S34 | A" | 0.000 | 6.679 eV |
| ▸ | S35 | A' | 0.056 | 6.684 eV |
| ▸ | S36 | A' | 0.259 | 6.717 eV |
| ▸ | S37 | A' | 0.089 | 6.753 eV |
| ▸ | S38 | A' | 0.007 | 6.819 eV |
| ▸ | S39 | A" | 0.000 | 6.830 eV |
| ▸ | S40 | A' | 0.047 | 6.852 eV |
| ▸ | S41 | A' | 0.374 | 6.980 eV |
| ▸ | S42 | A' | 0.145 | 7.008 eV |
| ▸ | S43 | A" | 0.000 | 7.012 eV |
| ▸ | S44 | A" | 0.000 | 7.051 eV |
| ▸ | S45 | A' | 0.270 | 7.056 eV |
| ▸ | S46 | A" | 0.000 | 7.101 eV |
| ▸ | S47 | A' | 0.033 | 7.107 eV |
| ▸ | S48 | A" | 0.000 | 7.129 eV |
| ▸ | S49 | A" | 0.000 | 7.142 eV |
| ▸ | S50 | A' | 0.167 | 7.161 eV |
| ▸ | S51 | A" | 0.000 | 7.175 eV |
| ▸ | S52 | A' | 0.064 | 7.208 eV |
| ▸ | S53 | A' | 0.006 | 7.210 eV |
| ▸ | S54 | A" | 0.000 | 7.246 eV |
| ▸ | S55 | A' | 0.314 | 7.271 eV |
| ▸ | S56 | A' | 0.096 | 7.306 eV |
| ▸ | S57 | A" | 0.001 | 7.343 eV |
| ▸ | S58 | A" | 0.002 | 7.351 eV |
| ▸ | S59 | A' | 0.013 | 7.356 eV |
| ▸ | S60 | A" | 0.000 | 7.359 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34251.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:01:51
Added 2026-09-14 07:43:34
Legacy ID None
System
Full Name 5-(2-Perylen-3-ylethynyl)-1H-pyrimidine-2,4-dione
Short Name CID156014174
PubChem CID 156014174
Formula C26H14N2O2
Mass 386.4 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 |
|---|---|---|---|---|---|---|---|
| 1881 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix