TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.043 | 4.852 eV |
| ▸ | S2 | A' | 0.353 | 5.026 eV |
| ▸ | S3 | A' | 0.041 | 5.629 eV |
| ▸ | S4 | A' | 0.158 | 6.212 eV |
| ▸ | S5 | A' | 1.017 | 6.451 eV |
| ▸ | S6 | A' | 0.232 | 6.702 eV |
| ▸ | S7 | A' | 0.426 | 6.796 eV |
| ▸ | S8 | A' | 0.042 | 7.050 eV |
| ▸ | S9 | A' | 0.152 | 7.128 eV |
| ▸ | S10 | A' | 0.197 | 7.189 eV |
| ▸ | S11 | A" | 0.002 | 7.391 eV |
| ▸ | S12 | A" | 0.002 | 7.460 eV |
| ▸ | S13 | A" | 0.004 | 7.481 eV |
| ▸ | S14 | A" | 0.005 | 7.532 eV |
| ▸ | S15 | A" | 0.001 | 7.574 eV |
| ▸ | S16 | A' | 0.223 | 7.595 eV |
| ▸ | S17 | A" | 0.002 | 7.626 eV |
| ▸ | S18 | A" | 0.001 | 7.694 eV |
| ▸ | S19 | A" | 0.000 | 7.791 eV |
| ▸ | S20 | A' | 0.050 | 7.829 eV |
| ▸ | S21 | A" | 0.000 | 7.997 eV |
| ▸ | S22 | A' | 0.032 | 8.116 eV |
| ▸ | S23 | A" | 0.000 | 8.172 eV |
| ▸ | S24 | A' | 0.029 | 8.189 eV |
| ▸ | S25 | A" | 0.000 | 8.211 eV |
| ▸ | S26 | A" | 0.000 | 8.318 eV |
| ▸ | S27 | A" | 0.005 | 8.328 eV |
| ▸ | S28 | A" | 0.006 | 8.449 eV |
| ▸ | S29 | A" | 0.001 | 8.454 eV |
| ▸ | S30 | A" | 0.000 | 8.498 eV |
| ▸ | S31 | A" | 0.000 | 8.590 eV |
| ▸ | S32 | A' | 0.907 | 8.603 eV |
| ▸ | S33 | A" | 0.001 | 8.751 eV |
| ▸ | S34 | A' | 0.271 | 8.810 eV |
| ▸ | S35 | A" | 0.001 | 8.820 eV |
| ▸ | S36 | A" | 0.002 | 8.890 eV |
| ▸ | S37 | A" | 0.002 | 8.951 eV |
| ▸ | S38 | A' | 0.061 | 8.953 eV |
| ▸ | S39 | A" | 0.001 | 8.972 eV |
| ▸ | S40 | A" | 0.000 | 9.039 eV |
| ▸ | S41 | A" | 0.000 | 9.072 eV |
| ▸ | S42 | A' | 0.009 | 9.099 eV |
| ▸ | S43 | A" | 0.000 | 9.126 eV |
| ▸ | S44 | A" | 0.000 | 9.180 eV |
| ▸ | S45 | A" | 0.003 | 9.271 eV |
| ▸ | S46 | A" | 0.001 | 9.291 eV |
| ▸ | S47 | A" | 0.000 | 9.341 eV |
| ▸ | S48 | A" | 0.004 | 9.362 eV |
| ▸ | S49 | A' | 0.037 | 9.414 eV |
| ▸ | S50 | A" | 0.005 | 9.429 eV |
| ▸ | S51 | A" | 0.003 | 9.457 eV |
| ▸ | S52 | A' | 0.003 | 9.577 eV |
| ▸ | S53 | A" | 0.001 | 9.600 eV |
| ▸ | S54 | A" | 0.000 | 9.648 eV |
| ▸ | S55 | A" | 0.000 | 9.699 eV |
| ▸ | S56 | A" | 0.000 | 9.707 eV |
| ▸ | S57 | A' | 0.015 | 9.716 eV |
| ▸ | S58 | A" | 0.000 | 9.720 eV |
| ▸ | S59 | A" | 0.001 | 9.818 eV |
| ▸ | S60 | A" | 0.002 | 9.832 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15678.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:09:36
Added 2026-09-10 20:04:45
Legacy ID None
System
Full Name 4-Methyldibenzofuran
Short Name 4-methyldibenzofuran
PubChem CID 43489
Formula C13H10O
Mass 182.2 u
Point Group Cs
Orientation xy
Aliases
4-Methyldibenzo[b,d]furan
Dibenzofuran, 4-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1350 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix