TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.801 | 4.952 eV |
| ▸ | S2 | A1 | 0.007 | 6.416 eV |
| ▸ | S3 | B1 | 0.002 | 6.466 eV |
| ▸ | S4 | A2 | 0.000 | 6.649 eV |
| ▸ | S5 | A1 | 0.150 | 7.056 eV |
| ▸ | S6 | B2 | 0.006 | 7.311 eV |
| ▸ | S7 | A2 | 0.000 | 7.353 eV |
| ▸ | S8 | A1 | 0.131 | 7.399 eV |
| ▸ | S9 | B1 | 0.004 | 7.506 eV |
| ▸ | S10 | A2 | 0.000 | 7.608 eV |
| ▸ | S11 | A2 | 0.000 | 7.931 eV |
| ▸ | S12 | B2 | 0.004 | 7.948 eV |
| ▸ | S13 | B2 | 0.000 | 8.254 eV |
| ▸ | S14 | A2 | 0.000 | 8.491 eV |
| ▸ | S15 | A1 | 0.076 | 8.629 eV |
| ▸ | S16 | A2 | 0.000 | 8.664 eV |
| ▸ | S17 | B2 | 0.001 | 8.726 eV |
| ▸ | S18 | B2 | 0.024 | 8.773 eV |
| ▸ | S19 | B1 | 0.372 | 8.808 eV |
| ▸ | S20 | A2 | 0.000 | 8.865 eV |
| ▸ | S21 | B2 | 0.000 | 8.965 eV |
| ▸ | S22 | B1 | 0.154 | 9.098 eV |
| ▸ | S23 | A2 | 0.000 | 9.148 eV |
| ▸ | S24 | A1 | 0.002 | 9.172 eV |
| ▸ | S25 | B2 | 0.002 | 9.348 eV |
| ▸ | S26 | B2 | 0.002 | 9.360 eV |
| ▸ | S27 | A1 | 0.262 | 9.390 eV |
| ▸ | S28 | A2 | 0.000 | 9.420 eV |
| ▸ | S29 | B2 | 0.000 | 9.463 eV |
| ▸ | S30 | A2 | 0.000 | 9.542 eV |
| ▸ | S31 | B2 | 0.003 | 9.625 eV |
| ▸ | S32 | B1 | 0.013 | 9.679 eV |
| ▸ | S33 | B2 | 0.001 | 9.684 eV |
| ▸ | S34 | A2 | 0.000 | 9.735 eV |
| ▸ | S35 | B2 | 0.006 | 9.758 eV |
| ▸ | S36 | A2 | 0.000 | 9.778 eV |
| ▸ | S37 | A2 | 0.000 | 9.823 eV |
| ▸ | S38 | A1 | 0.332 | 9.854 eV |
| ▸ | S39 | B2 | 0.015 | 9.913 eV |
| ▸ | S40 | B2 | 0.002 | 9.991 eV |
| ▸ | S41 | A2 | 0.000 | 10.011 eV |
| ▸ | S42 | A2 | 0.000 | 10.248 eV |
| ▸ | S43 | B1 | 0.020 | 10.255 eV |
| ▸ | S44 | B2 | 0.004 | 10.469 eV |
| ▸ | S45 | A2 | 0.000 | 10.502 eV |
| ▸ | S46 | B2 | 0.003 | 10.556 eV |
| ▸ | S47 | B2 | 0.000 | 10.603 eV |
| ▸ | S48 | A2 | 0.000 | 10.704 eV |
| ▸ | S49 | B2 | 0.000 | 10.750 eV |
| ▸ | S50 | B1 | 0.000 | 10.791 eV |
| ▸ | S51 | A2 | 0.000 | 10.822 eV |
| ▸ | S52 | B2 | 0.013 | 10.828 eV |
| ▸ | S53 | B2 | 0.016 | 10.838 eV |
| ▸ | S54 | A1 | 0.048 | 10.886 eV |
| ▸ | S55 | A2 | 0.000 | 10.891 eV |
| ▸ | S56 | A2 | 0.000 | 10.925 eV |
| ▸ | S57 | A2 | 0.000 | 10.981 eV |
| ▸ | S58 | B2 | 0.100 | 11.028 eV |
| ▸ | S59 | A1 | 0.081 | 11.063 eV |
| ▸ | S60 | A2 | 0.000 | 11.065 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -12473.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:02:03
Added 2026-09-10 19:51:40
Legacy ID None
System
Full Name 2-(Furan-2-yl)furan
Short Name 2f
PubChem CID 80006
Formula C8H6O2
Mass 134.1 u
Point Group C2v
Orientation xz
Aliases
2,2 bifuran
2,2'-Bifuran
2,2'-Bifuryl
2-(2-furyl)furan
bifuran
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 |
|---|---|---|---|---|---|---|---|
| 1275 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix