TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.073 | 3.626 eV |
| ▸ | S2 | A' | 0.126 | 4.078 eV |
| ▸ | S3 | A' | 0.241 | 4.681 eV |
| ▸ | S4 | A' | 0.040 | 4.787 eV |
| ▸ | S5 | A' | 1.496 | 4.891 eV |
| ▸ | S6 | A" | 0.000 | 5.027 eV |
| ▸ | S7 | A' | 0.064 | 5.177 eV |
| ▸ | S8 | A' | 0.226 | 5.382 eV |
| ▸ | S9 | A' | 0.071 | 5.510 eV |
| ▸ | S10 | A' | 0.117 | 5.767 eV |
| ▸ | S11 | A' | 0.031 | 5.845 eV |
| ▸ | S12 | A' | 0.190 | 6.007 eV |
| ▸ | S13 | A' | 0.263 | 6.226 eV |
| ▸ | S14 | A' | 0.043 | 6.341 eV |
| ▸ | S15 | A' | 0.022 | 6.376 eV |
| ▸ | S16 | A' | 0.027 | 6.540 eV |
| ▸ | S17 | A" | 0.000 | 6.564 eV |
| ▸ | S18 | A" | 0.000 | 6.666 eV |
| ▸ | S19 | A' | 0.012 | 6.731 eV |
| ▸ | S20 | A' | 0.092 | 6.822 eV |
| ▸ | S21 | A" | 0.000 | 6.838 eV |
| ▸ | S22 | A" | 0.000 | 6.844 eV |
| ▸ | S23 | A" | 0.000 | 7.016 eV |
| ▸ | S24 | A" | 0.000 | 7.048 eV |
| ▸ | S25 | A' | 0.806 | 7.105 eV |
| ▸ | S26 | A" | 0.000 | 7.213 eV |
| ▸ | S27 | A' | 0.246 | 7.219 eV |
| ▸ | S28 | A' | 0.433 | 7.293 eV |
| ▸ | S29 | A" | 0.001 | 7.343 eV |
| ▸ | S30 | A" | 0.000 | 7.369 eV |
| ▸ | S31 | A" | 0.000 | 7.439 eV |
| ▸ | S32 | A" | 0.001 | 7.507 eV |
| ▸ | S33 | A' | 0.000 | 7.535 eV |
| ▸ | S34 | A" | 0.000 | 7.557 eV |
| ▸ | S35 | A" | 0.000 | 7.638 eV |
| ▸ | S36 | A' | 0.287 | 7.647 eV |
| ▸ | S37 | A" | 0.000 | 7.699 eV |
| ▸ | S38 | A' | 0.092 | 7.704 eV |
| ▸ | S39 | A' | 0.698 | 7.771 eV |
| ▸ | S40 | A" | 0.001 | 7.870 eV |
| ▸ | S41 | A" | 0.003 | 7.883 eV |
| ▸ | S42 | A' | 0.434 | 7.896 eV |
| ▸ | S43 | A" | 0.000 | 7.912 eV |
| ▸ | S44 | A' | 0.051 | 7.923 eV |
| ▸ | S45 | A' | 0.026 | 7.935 eV |
| ▸ | S46 | A" | 0.000 | 7.991 eV |
| ▸ | S47 | A' | 0.056 | 8.016 eV |
| ▸ | S48 | A" | 0.001 | 8.021 eV |
| ▸ | S49 | A' | 0.249 | 8.070 eV |
| ▸ | S50 | A" | 0.003 | 8.109 eV |
| ▸ | S51 | A" | 0.000 | 8.143 eV |
| ▸ | S52 | A' | 0.013 | 8.165 eV |
| ▸ | S53 | A' | 0.001 | 8.262 eV |
| ▸ | S54 | A" | 0.005 | 8.275 eV |
| ▸ | S55 | A" | 0.012 | 8.309 eV |
| ▸ | S56 | A" | 0.000 | 8.347 eV |
| ▸ | S57 | A' | 0.104 | 8.367 eV |
| ▸ | S58 | A" | 0.001 | 8.423 eV |
| ▸ | S59 | A' | 0.194 | 8.469 eV |
| ▸ | S60 | A" | 0.000 | 8.496 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23948.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:31:11
Added 2026-09-10 09:26:28
Legacy ID None
System
Full Name Pyreno[1,2-b]pyran-9-one
Short Name 10-oxabenzo[def]chrysen-9-one
PubChem CID 361185
Formula C19H10O2
Mass 270.3 u
Point Group Cs
Orientation xy
Aliases
9H-Phenaleno[1,9-gh]chromen-9-one
9H-Pyreno[1,2-b]pyran-9-one
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 |
|---|---|---|---|---|---|---|---|
| 1097 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix