TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.029 | 4.901 eV |
| ▸ | S2 | B2 | 0.366 | 5.043 eV |
| ▸ | S3 | B2 | 0.032 | 5.682 eV |
| ▸ | S4 | A1 | 0.142 | 6.243 eV |
| ▸ | S5 | B2 | 1.120 | 6.496 eV |
| ▸ | S6 | A1 | 0.090 | 6.746 eV |
| ▸ | S7 | B2 | 0.361 | 6.845 eV |
| ▸ | S8 | A1 | 0.016 | 7.123 eV |
| ▸ | S9 | B2 | 0.306 | 7.193 eV |
| ▸ | S10 | A1 | 0.219 | 7.307 eV |
| ▸ | S11 | A2 | 0.000 | 7.437 eV |
| ▸ | S12 | B1 | 0.004 | 7.490 eV |
| ▸ | S13 | B1 | 0.009 | 7.525 eV |
| ▸ | S14 | B1 | 0.000 | 7.629 eV |
| ▸ | S15 | A2 | 0.000 | 7.637 eV |
| ▸ | S16 | B2 | 0.197 | 7.681 eV |
| ▸ | S17 | A2 | 0.000 | 7.792 eV |
| ▸ | S18 | A1 | 0.020 | 7.924 eV |
| ▸ | S19 | A2 | 0.000 | 8.009 eV |
| ▸ | S20 | B1 | 0.012 | 8.142 eV |
| ▸ | S21 | A2 | 0.000 | 8.148 eV |
| ▸ | S22 | B1 | 0.001 | 8.189 eV |
| ▸ | S23 | B2 | 0.010 | 8.221 eV |
| ▸ | S24 | A2 | 0.000 | 8.286 eV |
| ▸ | S25 | A1 | 0.024 | 8.310 eV |
| ▸ | S26 | B1 | 0.000 | 8.378 eV |
| ▸ | S27 | B1 | 0.002 | 8.416 eV |
| ▸ | S28 | A2 | 0.000 | 8.460 eV |
| ▸ | S29 | A2 | 0.000 | 8.536 eV |
| ▸ | S30 | B1 | 0.002 | 8.606 eV |
| ▸ | S31 | B1 | 0.007 | 8.721 eV |
| ▸ | S32 | A1 | 1.061 | 8.744 eV |
| ▸ | S33 | A2 | 0.000 | 8.769 eV |
| ▸ | S34 | A1 | 0.042 | 8.915 eV |
| ▸ | S35 | A2 | 0.000 | 8.970 eV |
| ▸ | S36 | A2 | 0.000 | 9.036 eV |
| ▸ | S37 | B1 | 0.002 | 9.050 eV |
| ▸ | S38 | B2 | 0.158 | 9.064 eV |
| ▸ | S39 | A2 | 0.000 | 9.098 eV |
| ▸ | S40 | B1 | 0.004 | 9.147 eV |
| ▸ | S41 | A2 | 0.000 | 9.222 eV |
| ▸ | S42 | B2 | 0.005 | 9.247 eV |
| ▸ | S43 | A2 | 0.000 | 9.287 eV |
| ▸ | S44 | B1 | 0.002 | 9.296 eV |
| ▸ | S45 | B1 | 0.000 | 9.352 eV |
| ▸ | S46 | B1 | 0.001 | 9.384 eV |
| ▸ | S47 | B1 | 0.004 | 9.403 eV |
| ▸ | S48 | A2 | 0.000 | 9.597 eV |
| ▸ | S49 | A2 | 0.000 | 9.669 eV |
| ▸ | S50 | B1 | 0.000 | 9.691 eV |
| ▸ | S51 | B1 | 0.002 | 9.699 eV |
| ▸ | S52 | B2 | 0.012 | 9.710 eV |
| ▸ | S53 | A2 | 0.000 | 9.857 eV |
| ▸ | S54 | B1 | 0.001 | 9.861 eV |
| ▸ | S55 | A2 | 0.000 | 9.913 eV |
| ▸ | S56 | A1 | 0.006 | 9.941 eV |
| ▸ | S57 | A2 | 0.000 | 9.954 eV |
| ▸ | S58 | B1 | 0.025 | 9.958 eV |
| ▸ | S59 | A2 | 0.000 | 10.053 eV |
| ▸ | S60 | B1 | 0.005 | 10.057 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -14608.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:05:59
Added 2026-09-10 21:19:58
Legacy ID None
System
Full Name Dibenzofuran
Short Name dibenzofuran
PubChem CID 568
Formula C12H8O
Mass 168.2 u
Point Group C2v
Orientation yz
Aliases
(1,1'-Biphenyl)-2,2'-diyl oxide
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene
[1,1'-Biphenyl]-2,2'-diyl oxide
Dibenzo(b,d)furan
Dibenzo[b,d]furan
dibenzofurane
Dibenzofurans
diphenylene oxide
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1665 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix