TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.605 | 3.512 eV |
| ▸ | S2 | A' | 0.369 | 4.543 eV |
| ▸ | S3 | A' | 0.074 | 4.796 eV |
| ▸ | S4 | A' | 0.184 | 5.228 eV |
| ▸ | S5 | A' | 0.305 | 5.618 eV |
| ▸ | S6 | A' | 0.081 | 5.657 eV |
| ▸ | S7 | A' | 0.054 | 5.996 eV |
| ▸ | S8 | A" | 0.000 | 6.100 eV |
| ▸ | S9 | A' | 0.021 | 6.249 eV |
| ▸ | S10 | A' | 0.003 | 6.371 eV |
| ▸ | S11 | A' | 0.104 | 6.395 eV |
| ▸ | S12 | A" | 0.000 | 6.418 eV |
| ▸ | S13 | A" | 0.000 | 6.506 eV |
| ▸ | S14 | A' | 0.043 | 6.549 eV |
| ▸ | S15 | A' | 0.012 | 6.689 eV |
| ▸ | S16 | A' | 0.054 | 6.783 eV |
| ▸ | S17 | A" | 0.001 | 6.790 eV |
| ▸ | S18 | A' | 0.006 | 6.950 eV |
| ▸ | S19 | A" | 0.000 | 6.962 eV |
| ▸ | S20 | A' | 0.023 | 7.015 eV |
| ▸ | S21 | A" | 0.001 | 7.045 eV |
| ▸ | S22 | A' | 0.036 | 7.063 eV |
| ▸ | S23 | A' | 0.002 | 7.075 eV |
| ▸ | S24 | A" | 0.001 | 7.180 eV |
| ▸ | S25 | A' | 0.035 | 7.202 eV |
| ▸ | S26 | A" | 0.001 | 7.268 eV |
| ▸ | S27 | A' | 0.289 | 7.343 eV |
| ▸ | S28 | A" | 0.000 | 7.435 eV |
| ▸ | S29 | A" | 0.000 | 7.486 eV |
| ▸ | S30 | A' | 0.002 | 7.577 eV |
| ▸ | S31 | A" | 0.005 | 7.616 eV |
| ▸ | S32 | A" | 0.004 | 7.671 eV |
| ▸ | S33 | A' | 0.029 | 7.764 eV |
| ▸ | S34 | A" | 0.001 | 7.782 eV |
| ▸ | S35 | A" | 0.000 | 7.810 eV |
| ▸ | S36 | A' | 0.014 | 7.827 eV |
| ▸ | S37 | A' | 0.074 | 7.831 eV |
| ▸ | S38 | A" | 0.000 | 7.868 eV |
| ▸ | S39 | A' | 0.090 | 7.871 eV |
| ▸ | S40 | A' | 0.129 | 7.934 eV |
| ▸ | S41 | A" | 0.001 | 7.961 eV |
| ▸ | S42 | A' | 0.054 | 7.975 eV |
| ▸ | S43 | A' | 0.009 | 8.050 eV |
| ▸ | S44 | A' | 0.005 | 8.079 eV |
| ▸ | S45 | A" | 0.000 | 8.085 eV |
| ▸ | S46 | A" | 0.000 | 8.131 eV |
| ▸ | S47 | A' | 0.027 | 8.143 eV |
| ▸ | S48 | A" | 0.000 | 8.157 eV |
| ▸ | S49 | A" | 0.000 | 8.173 eV |
| ▸ | S50 | A' | 0.247 | 8.223 eV |
| ▸ | S51 | A" | 0.000 | 8.281 eV |
| ▸ | S52 | A" | 0.000 | 8.295 eV |
| ▸ | S53 | A' | 0.073 | 8.303 eV |
| ▸ | S54 | A" | 0.000 | 8.341 eV |
| ▸ | S55 | A' | 0.056 | 8.390 eV |
| ▸ | S56 | A" | 0.000 | 8.392 eV |
| ▸ | S57 | A" | 0.001 | 8.445 eV |
| ▸ | S58 | A' | 0.020 | 8.460 eV |
| ▸ | S59 | A" | 0.010 | 8.503 eV |
| ▸ | S60 | A" | 0.001 | 8.547 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31155.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:11:58
Added 2026-09-10 20:09:31
Legacy ID None
System
Full Name 2,5-Bis[5-(furan-2-yl)furan-2-yl]furan
Short Name 5f
PubChem CID 68183705
Formula C20H12O5
Mass 332.3 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 |
|---|---|---|---|---|---|---|---|
| 1375 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix