TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.540 | 3.965 eV |
| ▸ | S2 | A' | 0.060 | 4.027 eV |
| ▸ | S3 | A' | 0.002 | 4.665 eV |
| ▸ | S4 | A' | 0.045 | 5.108 eV |
| ▸ | S5 | A' | 0.474 | 5.275 eV |
| ▸ | S6 | A' | 0.019 | 5.392 eV |
| ▸ | S7 | A' | 0.265 | 5.587 eV |
| ▸ | S8 | A' | 0.002 | 5.745 eV |
| ▸ | S9 | A' | 0.129 | 5.839 eV |
| ▸ | S10 | A' | 1.056 | 5.993 eV |
| ▸ | S11 | A' | 0.025 | 6.469 eV |
| ▸ | S12 | A' | 0.027 | 6.591 eV |
| ▸ | S13 | A" | 0.000 | 6.609 eV |
| ▸ | S14 | A' | 0.002 | 6.638 eV |
| ▸ | S15 | A" | 0.000 | 6.702 eV |
| ▸ | S16 | A' | 0.062 | 6.770 eV |
| ▸ | S17 | A" | 0.002 | 6.825 eV |
| ▸ | S18 | A' | 0.265 | 6.851 eV |
| ▸ | S19 | A' | 0.267 | 6.963 eV |
| ▸ | S20 | A" | 0.000 | 6.997 eV |
| ▸ | S21 | A" | 0.002 | 7.062 eV |
| ▸ | S22 | A' | 1.056 | 7.200 eV |
| ▸ | S23 | A" | 0.000 | 7.352 eV |
| ▸ | S24 | A' | 0.203 | 7.357 eV |
| ▸ | S25 | A' | 0.448 | 7.378 eV |
| ▸ | S26 | A" | 0.004 | 7.485 eV |
| ▸ | S27 | A' | 0.012 | 7.534 eV |
| ▸ | S28 | A" | 0.000 | 7.566 eV |
| ▸ | S29 | A" | 0.000 | 7.569 eV |
| ▸ | S30 | A' | 0.300 | 7.634 eV |
| ▸ | S31 | A" | 0.000 | 7.642 eV |
| ▸ | S32 | A" | 0.003 | 7.718 eV |
| ▸ | S33 | A" | 0.000 | 7.747 eV |
| ▸ | S34 | A" | 0.000 | 7.783 eV |
| ▸ | S35 | A' | 0.101 | 7.835 eV |
| ▸ | S36 | A' | 0.191 | 7.864 eV |
| ▸ | S37 | A" | 0.000 | 7.920 eV |
| ▸ | S38 | A" | 0.000 | 7.976 eV |
| ▸ | S39 | A" | 0.000 | 7.980 eV |
| ▸ | S40 | A' | 0.002 | 8.004 eV |
| ▸ | S41 | A" | 0.006 | 8.052 eV |
| ▸ | S42 | A' | 0.092 | 8.074 eV |
| ▸ | S43 | A" | 0.005 | 8.128 eV |
| ▸ | S44 | A" | 0.000 | 8.184 eV |
| ▸ | S45 | A' | 0.206 | 8.209 eV |
| ▸ | S46 | A" | 0.000 | 8.224 eV |
| ▸ | S47 | A' | 0.148 | 8.251 eV |
| ▸ | S48 | A" | 0.001 | 8.329 eV |
| ▸ | S49 | A" | 0.001 | 8.369 eV |
| ▸ | S50 | A' | 0.138 | 8.431 eV |
| ▸ | S51 | A' | 0.099 | 8.447 eV |
| ▸ | S52 | A" | 0.001 | 8.473 eV |
| ▸ | S53 | A" | 0.000 | 8.487 eV |
| ▸ | S54 | A" | 0.002 | 8.551 eV |
| ▸ | S55 | A" | 0.000 | 8.598 eV |
| ▸ | S56 | A" | 0.001 | 8.632 eV |
| ▸ | S57 | A' | 0.016 | 8.634 eV |
| ▸ | S58 | A' | 0.113 | 8.686 eV |
| ▸ | S59 | A" | 0.000 | 8.687 eV |
| ▸ | S60 | A" | 0.001 | 8.711 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20863.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:17:25
Added 2026-09-10 21:39:26
Legacy ID None
System
Full Name Pyreno[2,1-b]furan
Short Name pyreno(2,1-b)furan
PubChem CID 160333
Formula C18H10O
Mass 242.3 u
Point Group Cs
Orientation xy
Aliases
5-oxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene
pyrenofuran
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 |
|---|---|---|---|---|---|---|---|
| 1743 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix