TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.046 | 4.885 eV |
| ▸ | S2 | A' | 0.330 | 5.060 eV |
| ▸ | S3 | A" | 0.000 | 5.563 eV |
| ▸ | S4 | A' | 0.040 | 5.601 eV |
| ▸ | S5 | A' | 0.158 | 6.142 eV |
| ▸ | S6 | A" | 0.000 | 6.155 eV |
| ▸ | S7 | A" | 0.000 | 6.187 eV |
| ▸ | S8 | A' | 0.020 | 6.285 eV |
| ▸ | S9 | A' | 0.715 | 6.367 eV |
| ▸ | S10 | A' | 0.123 | 6.407 eV |
| ▸ | S11 | A" | 0.000 | 6.426 eV |
| ▸ | S12 | A' | 0.428 | 6.517 eV |
| ▸ | S13 | A' | 0.079 | 6.559 eV |
| ▸ | S14 | A' | 0.055 | 6.823 eV |
| ▸ | S15 | A' | 0.314 | 6.928 eV |
| ▸ | S16 | A' | 0.066 | 7.101 eV |
| ▸ | S17 | A" | 0.066 | 7.138 eV |
| ▸ | S18 | A' | 0.165 | 7.179 eV |
| ▸ | S19 | A' | 0.288 | 7.273 eV |
| ▸ | S20 | A' | 0.207 | 7.381 eV |
| ▸ | S21 | A" | 0.047 | 7.412 eV |
| ▸ | S22 | A" | 0.046 | 7.451 eV |
| ▸ | S23 | A' | 0.609 | 7.505 eV |
| ▸ | S24 | A" | 0.008 | 7.556 eV |
| ▸ | S25 | A" | 0.231 | 7.588 eV |
| ▸ | S26 | A" | 0.024 | 7.619 eV |
| ▸ | S27 | A" | 0.001 | 7.673 eV |
| ▸ | S28 | A' | 0.428 | 7.674 eV |
| ▸ | S29 | A" | 0.020 | 7.683 eV |
| ▸ | S30 | A" | 0.000 | 7.732 eV |
| ▸ | S31 | A" | 0.003 | 7.758 eV |
| ▸ | S32 | A" | 0.000 | 7.786 eV |
| ▸ | S33 | A' | 0.047 | 7.807 eV |
| ▸ | S34 | A' | 0.010 | 7.865 eV |
| ▸ | S35 | A" | 0.000 | 7.915 eV |
| ▸ | S36 | A' | 0.053 | 7.927 eV |
| ▸ | S37 | A" | 0.005 | 7.943 eV |
| ▸ | S38 | A" | 0.171 | 8.015 eV |
| ▸ | S39 | A' | 0.077 | 8.023 eV |
| ▸ | S40 | A' | 0.007 | 8.086 eV |
| ▸ | S41 | A" | 0.001 | 8.106 eV |
| ▸ | S42 | A' | 0.016 | 8.178 eV |
| ▸ | S43 | A' | 0.000 | 8.252 eV |
| ▸ | S44 | A" | 0.000 | 8.283 eV |
| ▸ | S45 | A' | 0.179 | 8.288 eV |
| ▸ | S46 | A" | 0.000 | 8.294 eV |
| ▸ | S47 | A" | 0.057 | 8.327 eV |
| ▸ | S48 | A" | 0.004 | 8.387 eV |
| ▸ | S49 | A" | 0.006 | 8.410 eV |
| ▸ | S50 | A" | 0.004 | 8.421 eV |
| ▸ | S51 | A" | 0.019 | 8.432 eV |
| ▸ | S52 | A" | 0.009 | 8.461 eV |
| ▸ | S53 | A' | 0.248 | 8.472 eV |
| ▸ | S54 | A" | 0.002 | 8.488 eV |
| ▸ | S55 | A' | 0.045 | 8.537 eV |
| ▸ | S56 | A" | 0.004 | 8.609 eV |
| ▸ | S57 | A" | 0.001 | 8.625 eV |
| ▸ | S58 | A" | 0.022 | 8.667 eV |
| ▸ | S59 | A' | 0.016 | 8.672 eV |
| ▸ | S60 | A" | 0.000 | 8.772 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20896.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:21:43
Added 2026-09-10 19:30:55
Legacy ID None
System
Full Name 1-Phenyldibenzofuran
Short Name 1-phenyldibenzofuran
PubChem CID 6425749
Formula C18H12O
Mass 244.3 u
Point Group Cs
Orientation xy
Aliases
1-Phenyldibenzo[b,d]furan
Dibenzofuran, 1-phenyl-
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 |
|---|---|---|---|---|---|---|---|
| 1164 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix