TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 3.927 eV |
| ▸ | S2 | A' | 0.254 | 4.109 eV |
| ▸ | S3 | A' | 0.011 | 4.736 eV |
| ▸ | S4 | A' | 0.351 | 5.107 eV |
| ▸ | S5 | A' | 0.096 | 5.236 eV |
| ▸ | S6 | A' | 0.667 | 5.492 eV |
| ▸ | S7 | A' | 1.029 | 5.576 eV |
| ▸ | S8 | A' | 0.058 | 5.799 eV |
| ▸ | S9 | A' | 0.139 | 5.844 eV |
| ▸ | S10 | A' | 0.131 | 5.940 eV |
| ▸ | S11 | A' | 0.014 | 6.498 eV |
| ▸ | S12 | A' | 0.004 | 6.523 eV |
| ▸ | S13 | A' | 0.035 | 6.560 eV |
| ▸ | S14 | A" | 0.000 | 6.718 eV |
| ▸ | S15 | A" | 0.000 | 6.752 eV |
| ▸ | S16 | A' | 0.066 | 6.778 eV |
| ▸ | S17 | A' | 0.022 | 6.828 eV |
| ▸ | S18 | A' | 0.261 | 6.905 eV |
| ▸ | S19 | A" | 0.000 | 6.963 eV |
| ▸ | S20 | A' | 0.084 | 7.027 eV |
| ▸ | S21 | A" | 0.000 | 7.047 eV |
| ▸ | S22 | A" | 0.000 | 7.237 eV |
| ▸ | S23 | A' | 0.737 | 7.332 eV |
| ▸ | S24 | A' | 0.255 | 7.380 eV |
| ▸ | S25 | A" | 0.000 | 7.419 eV |
| ▸ | S26 | A" | 0.000 | 7.467 eV |
| ▸ | S27 | A" | 0.001 | 7.532 eV |
| ▸ | S28 | A' | 0.240 | 7.612 eV |
| ▸ | S29 | A" | 0.004 | 7.652 eV |
| ▸ | S30 | A" | 0.000 | 7.676 eV |
| ▸ | S31 | A" | 0.003 | 7.686 eV |
| ▸ | S32 | A' | 1.091 | 7.729 eV |
| ▸ | S33 | A" | 0.000 | 7.771 eV |
| ▸ | S34 | A' | 0.142 | 7.781 eV |
| ▸ | S35 | A" | 0.001 | 7.812 eV |
| ▸ | S36 | A" | 0.002 | 7.849 eV |
| ▸ | S37 | A" | 0.002 | 7.887 eV |
| ▸ | S38 | A" | 0.002 | 7.911 eV |
| ▸ | S39 | A' | 0.158 | 7.936 eV |
| ▸ | S40 | A' | 0.010 | 7.943 eV |
| ▸ | S41 | A" | 0.002 | 8.023 eV |
| ▸ | S42 | A' | 0.012 | 8.089 eV |
| ▸ | S43 | A" | 0.003 | 8.107 eV |
| ▸ | S44 | A" | 0.000 | 8.134 eV |
| ▸ | S45 | A" | 0.000 | 8.217 eV |
| ▸ | S46 | A" | 0.008 | 8.238 eV |
| ▸ | S47 | A' | 0.023 | 8.239 eV |
| ▸ | S48 | A" | 0.000 | 8.268 eV |
| ▸ | S49 | A" | 0.001 | 8.323 eV |
| ▸ | S50 | A' | 0.123 | 8.334 eV |
| ▸ | S51 | A" | 0.000 | 8.354 eV |
| ▸ | S52 | A' | 0.088 | 8.511 eV |
| ▸ | S53 | A" | 0.001 | 8.517 eV |
| ▸ | S54 | A' | 0.055 | 8.532 eV |
| ▸ | S55 | A" | 0.000 | 8.583 eV |
| ▸ | S56 | A" | 0.003 | 8.616 eV |
| ▸ | S57 | A' | 0.061 | 8.677 eV |
| ▸ | S58 | A' | 0.044 | 8.706 eV |
| ▸ | S59 | A" | 0.001 | 8.727 eV |
| ▸ | S60 | A' | 0.231 | 8.728 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20863.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:09:34
Added 2026-09-10 21:39:15
Legacy ID None
System
Full Name Pyreno[1,2-b]furan
Short Name pyreno(1,2-b)furan
PubChem CID 160331
Formula C18H10O
Mass 242.3 u
Point Group Cs
Orientation xy
Aliases 3-oxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-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 |
|---|---|---|---|---|---|---|---|
| 1742 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix