TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.133 eV |
| ▸ | S2 | A' | 0.012 | 4.722 eV |
| ▸ | S3 | A' | 0.086 | 4.980 eV |
| ▸ | S4 | A' | 0.284 | 5.371 eV |
| ▸ | S5 | A' | 0.890 | 5.600 eV |
| ▸ | S6 | A' | 0.318 | 6.072 eV |
| ▸ | S7 | A" | 0.000 | 6.098 eV |
| ▸ | S8 | A' | 0.134 | 6.378 eV |
| ▸ | S9 | A' | 0.533 | 6.543 eV |
| ▸ | S10 | A' | 0.118 | 6.757 eV |
| ▸ | S11 | A' | 0.051 | 7.040 eV |
| ▸ | S12 | A' | 0.065 | 7.089 eV |
| ▸ | S13 | A' | 0.090 | 7.265 eV |
| ▸ | S14 | A" | 0.001 | 7.382 eV |
| ▸ | S15 | A" | 0.003 | 7.495 eV |
| ▸ | S16 | A' | 0.115 | 7.537 eV |
| ▸ | S17 | A" | 0.000 | 7.600 eV |
| ▸ | S18 | A" | 0.001 | 7.614 eV |
| ▸ | S19 | A" | 0.007 | 7.685 eV |
| ▸ | S20 | A" | 0.001 | 7.746 eV |
| ▸ | S21 | A' | 0.344 | 7.767 eV |
| ▸ | S22 | A" | 0.001 | 7.770 eV |
| ▸ | S23 | A" | 0.000 | 7.827 eV |
| ▸ | S24 | A' | 0.044 | 7.872 eV |
| ▸ | S25 | A' | 0.137 | 7.885 eV |
| ▸ | S26 | A" | 0.000 | 8.142 eV |
| ▸ | S27 | A" | 0.002 | 8.150 eV |
| ▸ | S28 | A' | 0.027 | 8.185 eV |
| ▸ | S29 | A" | 0.000 | 8.186 eV |
| ▸ | S30 | A" | 0.006 | 8.203 eV |
| ▸ | S31 | A" | 0.001 | 8.241 eV |
| ▸ | S32 | A' | 0.027 | 8.354 eV |
| ▸ | S33 | A" | 0.005 | 8.367 eV |
| ▸ | S34 | A" | 0.000 | 8.378 eV |
| ▸ | S35 | A" | 0.000 | 8.481 eV |
| ▸ | S36 | A" | 0.003 | 8.504 eV |
| ▸ | S37 | A' | 0.064 | 8.533 eV |
| ▸ | S38 | A" | 0.000 | 8.573 eV |
| ▸ | S39 | A' | 0.554 | 8.615 eV |
| ▸ | S40 | A" | 0.000 | 8.664 eV |
| ▸ | S41 | A" | 0.001 | 8.746 eV |
| ▸ | S42 | A" | 0.001 | 8.776 eV |
| ▸ | S43 | A' | 0.095 | 8.797 eV |
| ▸ | S44 | A" | 0.001 | 8.868 eV |
| ▸ | S45 | A" | 0.000 | 8.935 eV |
| ▸ | S46 | A' | 0.199 | 8.958 eV |
| ▸ | S47 | A" | 0.001 | 9.003 eV |
| ▸ | S48 | A' | 0.156 | 9.055 eV |
| ▸ | S49 | A" | 0.000 | 9.060 eV |
| ▸ | S50 | A" | 0.001 | 9.076 eV |
| ▸ | S51 | A' | 0.043 | 9.092 eV |
| ▸ | S52 | A" | 0.000 | 9.136 eV |
| ▸ | S53 | A' | 0.017 | 9.161 eV |
| ▸ | S54 | A' | 0.004 | 9.194 eV |
| ▸ | S55 | A" | 0.000 | 9.245 eV |
| ▸ | S56 | A" | 0.004 | 9.272 eV |
| ▸ | S57 | A" | 0.001 | 9.304 eV |
| ▸ | S58 | A" | 0.000 | 9.343 eV |
| ▸ | S59 | A" | 0.002 | 9.379 eV |
| ▸ | S60 | A' | 0.103 | 9.387 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18763.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:34:32
Added 2026-09-10 19:38:07
Legacy ID None
System
Full Name 1-Dibenzofuran-2-ylethanone
Short Name 2-acetyldibenzofuran
PubChem CID 293028
Formula C14H10O2
Mass 210.2 u
Point Group Cs
Orientation xy
Aliases
1-(Dibenzo[b,d]furan-2-yl)ethan-1-one
1-(dibenzo[b,d]furan-2-yl)ethanone
1-dibenzo[b,d]furan-2-ylethanone
Ethanone, 1-(2-dibenzofuranyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1200 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix