TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.052 | 4.826 eV |
| ▸ | S2 | A' | 0.352 | 5.003 eV |
| ▸ | S3 | A' | 0.032 | 5.637 eV |
| ▸ | S4 | A' | 0.152 | 6.205 eV |
| ▸ | S5 | A' | 1.109 | 6.439 eV |
| ▸ | S6 | A' | 0.210 | 6.666 eV |
| ▸ | S7 | A' | 0.292 | 6.779 eV |
| ▸ | S8 | A' | 0.082 | 7.019 eV |
| ▸ | S9 | A' | 0.300 | 7.068 eV |
| ▸ | S10 | A" | 0.000 | 7.266 eV |
| ▸ | S11 | A' | 0.208 | 7.272 eV |
| ▸ | S12 | A" | 0.002 | 7.419 eV |
| ▸ | S13 | A" | 0.003 | 7.450 eV |
| ▸ | S14 | A" | 0.001 | 7.563 eV |
| ▸ | S15 | A" | 0.005 | 7.608 eV |
| ▸ | S16 | A' | 0.220 | 7.625 eV |
| ▸ | S17 | A" | 0.000 | 7.766 eV |
| ▸ | S18 | A' | 0.049 | 7.851 eV |
| ▸ | S19 | A" | 0.004 | 7.893 eV |
| ▸ | S20 | A" | 0.003 | 7.914 eV |
| ▸ | S21 | A" | 0.003 | 7.998 eV |
| ▸ | S22 | A" | 0.002 | 8.088 eV |
| ▸ | S23 | A" | 0.001 | 8.112 eV |
| ▸ | S24 | A' | 0.046 | 8.193 eV |
| ▸ | S25 | A' | 0.019 | 8.244 eV |
| ▸ | S26 | A" | 0.000 | 8.271 eV |
| ▸ | S27 | A" | 0.000 | 8.284 eV |
| ▸ | S28 | A" | 0.000 | 8.350 eV |
| ▸ | S29 | A" | 0.003 | 8.389 eV |
| ▸ | S30 | A" | 0.001 | 8.420 eV |
| ▸ | S31 | A" | 0.000 | 8.507 eV |
| ▸ | S32 | A' | 0.738 | 8.539 eV |
| ▸ | S33 | A" | 0.001 | 8.590 eV |
| ▸ | S34 | A' | 0.081 | 8.694 eV |
| ▸ | S35 | A" | 0.002 | 8.791 eV |
| ▸ | S36 | A" | 0.000 | 8.916 eV |
| ▸ | S37 | A" | 0.000 | 8.953 eV |
| ▸ | S38 | A' | 0.204 | 8.965 eV |
| ▸ | S39 | A" | 0.001 | 9.013 eV |
| ▸ | S40 | A" | 0.002 | 9.039 eV |
| ▸ | S41 | A" | 0.006 | 9.048 eV |
| ▸ | S42 | A" | 0.000 | 9.120 eV |
| ▸ | S43 | A" | 0.002 | 9.130 eV |
| ▸ | S44 | A' | 0.008 | 9.141 eV |
| ▸ | S45 | A" | 0.000 | 9.185 eV |
| ▸ | S46 | A" | 0.000 | 9.244 eV |
| ▸ | S47 | A" | 0.001 | 9.292 eV |
| ▸ | S48 | A" | 0.000 | 9.387 eV |
| ▸ | S49 | A' | 0.063 | 9.466 eV |
| ▸ | S50 | A" | 0.002 | 9.483 eV |
| ▸ | S51 | A" | 0.000 | 9.512 eV |
| ▸ | S52 | A" | 0.000 | 9.539 eV |
| ▸ | S53 | A' | 0.018 | 9.577 eV |
| ▸ | S54 | A" | 0.000 | 9.627 eV |
| ▸ | S55 | A" | 0.000 | 9.668 eV |
| ▸ | S56 | A" | 0.001 | 9.706 eV |
| ▸ | S57 | A" | 0.003 | 9.711 eV |
| ▸ | S58 | A' | 0.006 | 9.730 eV |
| ▸ | S59 | A" | 0.014 | 9.741 eV |
| ▸ | S60 | A" | 0.000 | 9.838 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15678.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:19:38
Added 2026-09-10 19:42:51
Legacy ID None
System
Full Name 2-Methyldibenzofuran
Short Name 2-methyldibenzofuran
PubChem CID 81755
Formula C13H10O
Mass 182.2 u
Point Group Cs
Orientation xy
Aliases
2-Methyldibenzo[b,d]furan
Dibenzofuran, 2-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 |
|---|---|---|---|---|---|---|---|
| 1231 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix