TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.002 | 4.303 eV |
| ▸ | S2 | B1 | 0.016 | 4.538 eV |
| ▸ | S3 | A1 | 0.021 | 5.041 eV |
| ▸ | S4 | B1 | 0.235 | 5.163 eV |
| ▸ | S5 | A1 | 0.994 | 5.335 eV |
| ▸ | S6 | B1 | 0.858 | 5.700 eV |
| ▸ | S7 | B1 | 0.009 | 5.749 eV |
| ▸ | S8 | A1 | 0.024 | 5.867 eV |
| ▸ | S9 | B1 | 0.003 | 6.047 eV |
| ▸ | S10 | A1 | 0.324 | 6.257 eV |
| ▸ | S11 | B1 | 0.062 | 6.444 eV |
| ▸ | S12 | A1 | 0.209 | 6.643 eV |
| ▸ | S13 | B1 | 0.400 | 6.764 eV |
| ▸ | S14 | A1 | 0.015 | 6.849 eV |
| ▸ | S15 | B1 | 0.021 | 6.868 eV |
| ▸ | S16 | A1 | 0.263 | 7.020 eV |
| ▸ | S17 | A2 | 0.000 | 7.244 eV |
| ▸ | S18 | B1 | 0.161 | 7.261 eV |
| ▸ | S19 | A1 | 0.233 | 7.339 eV |
| ▸ | S20 | B1 | 0.022 | 7.341 eV |
| ▸ | S21 | A2 | 0.000 | 7.353 eV |
| ▸ | S22 | B2 | 0.005 | 7.357 eV |
| ▸ | S23 | B2 | 0.003 | 7.386 eV |
| ▸ | S24 | B2 | 0.001 | 7.431 eV |
| ▸ | S25 | A2 | 0.000 | 7.470 eV |
| ▸ | S26 | B2 | 0.007 | 7.489 eV |
| ▸ | S27 | A2 | 0.000 | 7.504 eV |
| ▸ | S28 | A1 | 0.020 | 7.530 eV |
| ▸ | S29 | B1 | 0.138 | 7.548 eV |
| ▸ | S30 | B2 | 0.001 | 7.591 eV |
| ▸ | S31 | A1 | 0.094 | 7.606 eV |
| ▸ | S32 | A2 | 0.000 | 7.649 eV |
| ▸ | S33 | B2 | 0.009 | 7.779 eV |
| ▸ | S34 | B2 | 0.000 | 7.860 eV |
| ▸ | S35 | A1 | 0.352 | 7.875 eV |
| ▸ | S36 | A2 | 0.000 | 7.880 eV |
| ▸ | S37 | B1 | 0.013 | 7.884 eV |
| ▸ | S38 | A2 | 0.000 | 7.967 eV |
| ▸ | S39 | B1 | 0.192 | 8.006 eV |
| ▸ | S40 | B2 | 0.000 | 8.067 eV |
| ▸ | S41 | A2 | 0.000 | 8.072 eV |
| ▸ | S42 | A1 | 0.253 | 8.104 eV |
| ▸ | S43 | A2 | 0.000 | 8.158 eV |
| ▸ | S44 | B1 | 0.844 | 8.252 eV |
| ▸ | S45 | B2 | 0.000 | 8.314 eV |
| ▸ | S46 | B2 | 0.002 | 8.327 eV |
| ▸ | S47 | A2 | 0.000 | 8.378 eV |
| ▸ | S48 | A2 | 0.000 | 8.418 eV |
| ▸ | S49 | B2 | 0.000 | 8.428 eV |
| ▸ | S50 | A1 | 0.090 | 8.495 eV |
| ▸ | S51 | B2 | 0.005 | 8.557 eV |
| ▸ | S52 | A2 | 0.000 | 8.591 eV |
| ▸ | S53 | B2 | 0.001 | 8.592 eV |
| ▸ | S54 | B1 | 0.051 | 8.598 eV |
| ▸ | S55 | A2 | 0.000 | 8.645 eV |
| ▸ | S56 | A2 | 0.000 | 8.694 eV |
| ▸ | S57 | B2 | 0.000 | 8.714 eV |
| ▸ | S58 | A2 | 0.000 | 8.774 eV |
| ▸ | S59 | A2 | 0.000 | 8.795 eV |
| ▸ | S60 | A1 | 0.102 | 8.838 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20863.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:17:53
Added 2026-09-10 21:42:16
Legacy ID None
System
Full Name Triphenyleno[1,12-bcd]furan
Short Name triphenyleno[1,12-bcd]furan
PubChem CID 14205747
Formula C18H10O
Mass 242.3 u
Point Group C2v
Orientation zx
Aliases 19-oxapentacyclo[14.2.1.0^{5,18}.0^{6,11}.0^{12,17}]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1756 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix