TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.166 | 3.763 eV |
| ▸ | S2 | A1 | 0.470 | 4.955 eV |
| ▸ | S3 | A1 | 0.580 | 5.189 eV |
| ▸ | S4 | B2 | 0.010 | 5.489 eV |
| ▸ | S5 | A2 | 0.000 | 6.103 eV |
| ▸ | S6 | B2 | 0.006 | 6.156 eV |
| ▸ | S7 | A1 | 0.021 | 6.282 eV |
| ▸ | S8 | B2 | 0.019 | 6.321 eV |
| ▸ | S9 | B1 | 0.000 | 6.425 eV |
| ▸ | S10 | B2 | 0.033 | 6.500 eV |
| ▸ | S11 | A2 | 0.000 | 6.558 eV |
| ▸ | S12 | A1 | 0.012 | 6.817 eV |
| ▸ | S13 | A2 | 0.000 | 6.901 eV |
| ▸ | S14 | B2 | 0.005 | 6.971 eV |
| ▸ | S15 | A1 | 0.115 | 7.038 eV |
| ▸ | S16 | B2 | 0.087 | 7.082 eV |
| ▸ | S17 | A1 | 0.001 | 7.118 eV |
| ▸ | S18 | B1 | 0.001 | 7.125 eV |
| ▸ | S19 | B1 | 0.003 | 7.242 eV |
| ▸ | S20 | A2 | 0.000 | 7.247 eV |
| ▸ | S21 | A1 | 0.009 | 7.279 eV |
| ▸ | S22 | A2 | 0.000 | 7.590 eV |
| ▸ | S23 | A1 | 0.018 | 7.614 eV |
| ▸ | S24 | B1 | 0.003 | 7.648 eV |
| ▸ | S25 | B1 | 0.001 | 7.776 eV |
| ▸ | S26 | A2 | 0.000 | 7.839 eV |
| ▸ | S27 | A1 | 0.007 | 7.894 eV |
| ▸ | S28 | B1 | 0.000 | 7.961 eV |
| ▸ | S29 | A2 | 0.000 | 7.983 eV |
| ▸ | S30 | B2 | 0.008 | 8.012 eV |
| ▸ | S31 | A1 | 0.021 | 8.026 eV |
| ▸ | S32 | B2 | 0.127 | 8.042 eV |
| ▸ | S33 | B2 | 0.044 | 8.100 eV |
| ▸ | S34 | A1 | 0.012 | 8.158 eV |
| ▸ | S35 | A2 | 0.000 | 8.214 eV |
| ▸ | S36 | B2 | 0.000 | 8.236 eV |
| ▸ | S37 | A2 | 0.000 | 8.255 eV |
| ▸ | S38 | B1 | 0.000 | 8.285 eV |
| ▸ | S39 | B1 | 0.000 | 8.355 eV |
| ▸ | S40 | A2 | 0.000 | 8.369 eV |
| ▸ | S41 | A1 | 0.010 | 8.375 eV |
| ▸ | S42 | B1 | 0.000 | 8.394 eV |
| ▸ | S43 | A2 | 0.000 | 8.456 eV |
| ▸ | S44 | B2 | 0.188 | 8.527 eV |
| ▸ | S45 | B1 | 0.000 | 8.532 eV |
| ▸ | S46 | A2 | 0.000 | 8.538 eV |
| ▸ | S47 | B1 | 0.007 | 8.601 eV |
| ▸ | S48 | B1 | 0.001 | 8.633 eV |
| ▸ | S49 | B2 | 0.108 | 8.673 eV |
| ▸ | S50 | A2 | 0.000 | 8.708 eV |
| ▸ | S51 | B1 | 0.035 | 8.732 eV |
| ▸ | S52 | A1 | 0.090 | 8.751 eV |
| ▸ | S53 | B1 | 0.000 | 8.811 eV |
| ▸ | S54 | A2 | 0.000 | 8.856 eV |
| ▸ | S55 | A2 | 0.000 | 8.919 eV |
| ▸ | S56 | A1 | 0.381 | 8.925 eV |
| ▸ | S57 | B1 | 0.004 | 8.947 eV |
| ▸ | S58 | A2 | 0.000 | 8.948 eV |
| ▸ | S59 | B2 | 0.393 | 8.978 eV |
| ▸ | S60 | B2 | 0.125 | 9.069 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24928.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:33:08
Added 2026-09-10 20:05:41
Legacy ID None
System
Full Name 2-(Furan-2-yl)-5-[5-(furan-2-yl)furan-2-yl]furan
Short Name 4f
PubChem CID 12737429
Formula C16H10O4
Mass 266.3 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1356 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix