TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.963 | 3.349 eV |
| ▸ | S2 | A' | 0.417 | 4.217 eV |
| ▸ | S3 | A' | 0.029 | 4.584 eV |
| ▸ | S4 | A' | 0.115 | 4.952 eV |
| ▸ | S5 | A' | 0.062 | 5.198 eV |
| ▸ | S6 | A' | 0.165 | 5.371 eV |
| ▸ | S7 | A' | 0.041 | 5.623 eV |
| ▸ | S8 | A' | 0.129 | 5.780 eV |
| ▸ | S9 | A' | 0.294 | 5.889 eV |
| ▸ | S10 | A" | 0.000 | 6.103 eV |
| ▸ | S11 | A' | 0.014 | 6.176 eV |
| ▸ | S12 | A' | 0.007 | 6.268 eV |
| ▸ | S13 | A" | 0.000 | 6.279 eV |
| ▸ | S14 | A' | 0.007 | 6.356 eV |
| ▸ | S15 | A" | 0.000 | 6.394 eV |
| ▸ | S16 | A' | 0.000 | 6.401 eV |
| ▸ | S17 | A' | 0.098 | 6.492 eV |
| ▸ | S18 | A" | 0.000 | 6.561 eV |
| ▸ | S19 | A' | 0.054 | 6.652 eV |
| ▸ | S20 | A' | 0.028 | 6.732 eV |
| ▸ | S21 | A' | 0.002 | 6.771 eV |
| ▸ | S22 | A" | 0.000 | 6.852 eV |
| ▸ | S23 | A' | 0.270 | 6.856 eV |
| ▸ | S24 | A" | 0.000 | 6.921 eV |
| ▸ | S25 | A' | 0.029 | 6.931 eV |
| ▸ | S26 | A" | 0.001 | 6.996 eV |
| ▸ | S27 | A' | 0.068 | 7.045 eV |
| ▸ | S28 | A" | 0.000 | 7.105 eV |
| ▸ | S29 | A' | 0.016 | 7.116 eV |
| ▸ | S30 | A' | 0.086 | 7.135 eV |
| ▸ | S31 | A' | 0.018 | 7.193 eV |
| ▸ | S32 | A" | 0.001 | 7.212 eV |
| ▸ | S33 | A' | 0.092 | 7.253 eV |
| ▸ | S34 | A" | 0.002 | 7.307 eV |
| ▸ | S35 | A' | 0.010 | 7.339 eV |
| ▸ | S36 | A" | 0.004 | 7.399 eV |
| ▸ | S37 | A" | 0.000 | 7.474 eV |
| ▸ | S38 | A" | 0.003 | 7.480 eV |
| ▸ | S39 | A' | 0.001 | 7.529 eV |
| ▸ | S40 | A" | 0.000 | 7.561 eV |
| ▸ | S41 | A" | 0.003 | 7.596 eV |
| ▸ | S42 | A' | 0.028 | 7.697 eV |
| ▸ | S43 | A" | 0.000 | 7.754 eV |
| ▸ | S44 | A' | 0.112 | 7.762 eV |
| ▸ | S45 | A' | 0.123 | 7.768 eV |
| ▸ | S46 | A' | 0.004 | 7.794 eV |
| ▸ | S47 | A" | 0.001 | 7.819 eV |
| ▸ | S48 | A' | 0.022 | 7.838 eV |
| ▸ | S49 | A' | 0.043 | 7.850 eV |
| ▸ | S50 | A" | 0.000 | 7.862 eV |
| ▸ | S51 | A' | 0.030 | 7.869 eV |
| ▸ | S52 | A" | 0.001 | 7.906 eV |
| ▸ | S53 | A" | 0.002 | 7.934 eV |
| ▸ | S54 | A' | 0.103 | 7.943 eV |
| ▸ | S55 | A" | 0.000 | 8.003 eV |
| ▸ | S56 | A' | 0.016 | 8.008 eV |
| ▸ | S57 | A' | 0.034 | 8.032 eV |
| ▸ | S58 | A' | 0.033 | 8.111 eV |
| ▸ | S59 | A' | 0.047 | 8.125 eV |
| ▸ | S60 | A" | 0.002 | 8.153 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37382.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:05:49
Added 2026-09-14 07:04:15
Legacy ID None
System
Full Name 2-(Furan-2-yl)-5-[5-[5-[5-(furan-2-yl)furan-2-yl]furan-2-yl]furan-2-yl]furan
Short Name 6f
PubChem CID 68183702
Formula C24H14O6
Mass 398.4 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 |
|---|---|---|---|---|---|---|---|
| 1804 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix