TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 1.139 | 4.200 eV |
| ▸ | S2 | A1 | 0.134 | 5.404 eV |
| ▸ | S3 | A1 | 0.281 | 5.843 eV |
| ▸ | S4 | A2 | 0.000 | 6.290 eV |
| ▸ | S5 | A1 | 0.069 | 6.308 eV |
| ▸ | S6 | B2 | 0.000 | 6.336 eV |
| ▸ | S7 | B1 | 0.000 | 6.618 eV |
| ▸ | S8 | A1 | 0.051 | 7.039 eV |
| ▸ | S9 | A2 | 0.000 | 7.045 eV |
| ▸ | S10 | B2 | 0.011 | 7.067 eV |
| ▸ | S11 | A1 | 0.077 | 7.195 eV |
| ▸ | S12 | B2 | 0.032 | 7.202 eV |
| ▸ | S13 | A2 | 0.000 | 7.254 eV |
| ▸ | S14 | B1 | 0.004 | 7.291 eV |
| ▸ | S15 | B2 | 0.000 | 7.341 eV |
| ▸ | S16 | B1 | 0.002 | 7.531 eV |
| ▸ | S17 | A2 | 0.000 | 7.761 eV |
| ▸ | S18 | B1 | 0.002 | 7.868 eV |
| ▸ | S19 | A2 | 0.000 | 7.913 eV |
| ▸ | S20 | B2 | 0.048 | 8.121 eV |
| ▸ | S21 | A2 | 0.000 | 8.248 eV |
| ▸ | S22 | B2 | 0.081 | 8.256 eV |
| ▸ | S23 | B1 | 0.000 | 8.299 eV |
| ▸ | S24 | B1 | 0.000 | 8.344 eV |
| ▸ | S25 | A1 | 0.035 | 8.362 eV |
| ▸ | S26 | B2 | 0.014 | 8.408 eV |
| ▸ | S27 | A1 | 0.028 | 8.408 eV |
| ▸ | S28 | A2 | 0.000 | 8.507 eV |
| ▸ | S29 | A2 | 0.000 | 8.562 eV |
| ▸ | S30 | A1 | 0.016 | 8.591 eV |
| ▸ | S31 | B1 | 0.004 | 8.599 eV |
| ▸ | S32 | B1 | 0.012 | 8.607 eV |
| ▸ | S33 | B1 | 0.002 | 8.674 eV |
| ▸ | S34 | A2 | 0.000 | 8.724 eV |
| ▸ | S35 | B2 | 0.247 | 8.762 eV |
| ▸ | S36 | B1 | 0.007 | 8.801 eV |
| ▸ | S37 | A1 | 0.244 | 8.928 eV |
| ▸ | S38 | A2 | 0.000 | 8.932 eV |
| ▸ | S39 | B2 | 0.524 | 9.000 eV |
| ▸ | S40 | B1 | 0.011 | 9.014 eV |
| ▸ | S41 | B1 | 0.002 | 9.057 eV |
| ▸ | S42 | A2 | 0.000 | 9.149 eV |
| ▸ | S43 | A2 | 0.000 | 9.215 eV |
| ▸ | S44 | A1 | 0.045 | 9.223 eV |
| ▸ | S45 | A2 | 0.000 | 9.252 eV |
| ▸ | S46 | B1 | 0.000 | 9.286 eV |
| ▸ | S47 | B1 | 0.005 | 9.291 eV |
| ▸ | S48 | B1 | 0.000 | 9.310 eV |
| ▸ | S49 | A2 | 0.000 | 9.352 eV |
| ▸ | S50 | B1 | 0.003 | 9.471 eV |
| ▸ | S51 | A2 | 0.000 | 9.473 eV |
| ▸ | S52 | A2 | 0.000 | 9.528 eV |
| ▸ | S53 | A2 | 0.000 | 9.593 eV |
| ▸ | S54 | B1 | 0.000 | 9.639 eV |
| ▸ | S55 | A2 | 0.000 | 9.652 eV |
| ▸ | S56 | A2 | 0.000 | 9.686 eV |
| ▸ | S57 | B1 | 0.006 | 9.705 eV |
| ▸ | S58 | B2 | 0.096 | 9.714 eV |
| ▸ | S59 | B1 | 0.002 | 9.741 eV |
| ▸ | S60 | A2 | 0.000 | 9.818 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18701.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:02:27
Legacy ID None
System
Full Name 3-Oligofuran
Short Name 3f
Formula C12H8O3
Mass 200.2 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1337 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix