TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.042 eV |
| ▸ | S2 | A' | 0.008 | 4.712 eV |
| ▸ | S3 | A' | 0.084 | 4.982 eV |
| ▸ | S4 | A' | 0.212 | 5.315 eV |
| ▸ | S5 | A' | 1.122 | 5.645 eV |
| ▸ | S6 | A' | 0.200 | 6.035 eV |
| ▸ | S7 | A" | 0.000 | 6.149 eV |
| ▸ | S8 | A' | 0.248 | 6.355 eV |
| ▸ | S9 | A' | 0.510 | 6.573 eV |
| ▸ | S10 | A' | 0.075 | 6.760 eV |
| ▸ | S11 | A' | 0.035 | 6.981 eV |
| ▸ | S12 | A' | 0.094 | 7.020 eV |
| ▸ | S13 | A' | 0.044 | 7.179 eV |
| ▸ | S14 | A" | 0.000 | 7.437 eV |
| ▸ | S15 | A" | 0.004 | 7.503 eV |
| ▸ | S16 | A" | 0.001 | 7.565 eV |
| ▸ | S17 | A' | 0.207 | 7.582 eV |
| ▸ | S18 | A" | 0.000 | 7.600 eV |
| ▸ | S19 | A" | 0.004 | 7.683 eV |
| ▸ | S20 | A' | 0.281 | 7.765 eV |
| ▸ | S21 | A" | 0.000 | 7.878 eV |
| ▸ | S22 | A' | 0.160 | 7.884 eV |
| ▸ | S23 | A" | 0.001 | 7.937 eV |
| ▸ | S24 | A" | 0.003 | 8.093 eV |
| ▸ | S25 | A" | 0.000 | 8.166 eV |
| ▸ | S26 | A' | 0.019 | 8.231 eV |
| ▸ | S27 | A" | 0.002 | 8.268 eV |
| ▸ | S28 | A" | 0.007 | 8.280 eV |
| ▸ | S29 | A" | 0.001 | 8.289 eV |
| ▸ | S30 | A" | 0.001 | 8.371 eV |
| ▸ | S31 | A" | 0.000 | 8.393 eV |
| ▸ | S32 | A' | 0.004 | 8.407 eV |
| ▸ | S33 | A" | 0.000 | 8.410 eV |
| ▸ | S34 | A' | 0.134 | 8.479 eV |
| ▸ | S35 | A" | 0.003 | 8.522 eV |
| ▸ | S36 | A' | 0.080 | 8.523 eV |
| ▸ | S37 | A" | 0.000 | 8.539 eV |
| ▸ | S38 | A" | 0.001 | 8.678 eV |
| ▸ | S39 | A" | 0.001 | 8.767 eV |
| ▸ | S40 | A' | 0.231 | 8.785 eV |
| ▸ | S41 | A" | 0.000 | 8.817 eV |
| ▸ | S42 | A' | 0.279 | 8.850 eV |
| ▸ | S43 | A' | 0.146 | 8.920 eV |
| ▸ | S44 | A" | 0.000 | 8.935 eV |
| ▸ | S45 | A" | 0.004 | 8.967 eV |
| ▸ | S46 | A" | 0.000 | 9.033 eV |
| ▸ | S47 | A' | 0.178 | 9.084 eV |
| ▸ | S48 | A" | 0.000 | 9.087 eV |
| ▸ | S49 | A" | 0.000 | 9.138 eV |
| ▸ | S50 | A' | 0.026 | 9.148 eV |
| ▸ | S51 | A" | 0.001 | 9.180 eV |
| ▸ | S52 | A" | 0.004 | 9.220 eV |
| ▸ | S53 | A" | 0.000 | 9.263 eV |
| ▸ | S54 | A' | 0.060 | 9.293 eV |
| ▸ | S55 | A" | 0.002 | 9.346 eV |
| ▸ | S56 | A" | 0.006 | 9.392 eV |
| ▸ | S57 | A' | 0.060 | 9.419 eV |
| ▸ | S58 | A" | 0.000 | 9.445 eV |
| ▸ | S59 | A" | 0.000 | 9.507 eV |
| ▸ | S60 | A" | 0.001 | 9.568 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17693.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:06:14
Added 2026-09-10 21:19:53
Legacy ID None
System
Full Name Dibenzofuran-2-carbaldehyde
Short Name dibenzofuran-2-carbaldehyde
PubChem CID 220843
Formula C13H8O2
Mass 196.2 u
Point Group Cs
Orientation xy
Aliases
2-formyl dibenzofuran
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbaldehyde
Benzo[b]benzofuran-2-carboxaldehyde
dibenzo[b,d]furan-2-carbaldehyde
dibenzo[b,d]furan-2-carboxaldehyde
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 |
|---|---|---|---|---|---|---|---|
| 1664 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix