TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.000 | 3.258 eV |
| ▸ | S2 | B2u | 0.253 | 3.270 eV |
| ▸ | S3 | B1g | 0.000 | 3.971 eV |
| ▸ | S4 | B1g | 0.000 | 4.156 eV |
| ▸ | S5 | Ag | 0.000 | 4.234 eV |
| ▸ | S6 | B3u | 2.046 | 4.531 eV |
| ▸ | S7 | Ag | 0.000 | 4.585 eV |
| ▸ | S8 | B2u | 0.413 | 4.642 eV |
| ▸ | S9 | Ag | 0.000 | 4.644 eV |
| ▸ | S10 | B1g | 0.000 | 4.729 eV |
| ▸ | S11 | B2u | 0.294 | 4.754 eV |
| ▸ | S12 | B1g | 0.000 | 4.934 eV |
| ▸ | S13 | B2u | 0.073 | 5.265 eV |
| ▸ | S14 | B3u | 0.034 | 5.282 eV |
| ▸ | S15 | Ag | 0.000 | 5.313 eV |
| ▸ | S16 | B1g | 0.000 | 5.335 eV |
| ▸ | S17 | B1g | 0.000 | 5.414 eV |
| ▸ | S18 | Ag | 0.000 | 5.508 eV |
| ▸ | S19 | B3u | 0.005 | 5.623 eV |
| ▸ | S20 | Ag | 0.000 | 5.683 eV |
| ▸ | S21 | B2u | 0.066 | 5.788 eV |
| ▸ | S22 | B3u | 0.014 | 5.810 eV |
| ▸ | S23 | B3u | 0.198 | 5.906 eV |
| ▸ | S24 | B2u | 0.009 | 5.942 eV |
| ▸ | S25 | B1g | 0.000 | 5.957 eV |
| ▸ | S26 | Ag | 0.000 | 6.020 eV |
| ▸ | S27 | B1u | 0.000 | 6.252 eV |
| ▸ | S28 | Ag | 0.000 | 6.310 eV |
| ▸ | S29 | Ag | 0.000 | 6.332 eV |
| ▸ | S30 | B3u | 0.105 | 6.352 eV |
| ▸ | S31 | Au | 0.000 | 6.364 eV |
| ▸ | S32 | B2u | 0.504 | 6.395 eV |
| ▸ | S33 | B3u | 0.159 | 6.400 eV |
| ▸ | S34 | B1g | 0.000 | 6.405 eV |
| ▸ | S35 | B1g | 0.000 | 6.443 eV |
| ▸ | S36 | B3u | 1.999 | 6.489 eV |
| ▸ | S37 | B2u | 0.005 | 6.527 eV |
| ▸ | S38 | B1g | 0.000 | 6.617 eV |
| ▸ | S39 | B3g | 0.000 | 6.622 eV |
| ▸ | S40 | B1u | 0.000 | 6.687 eV |
| ▸ | S41 | B2u | 0.826 | 6.733 eV |
| ▸ | S42 | B3u | 0.017 | 6.768 eV |
| ▸ | S43 | Au | 0.000 | 6.829 eV |
| ▸ | S44 | Au | 0.000 | 6.913 eV |
| ▸ | S45 | B2u | 0.454 | 6.926 eV |
| ▸ | S46 | Ag | 0.000 | 6.937 eV |
| ▸ | S47 | B3u | 2.169 | 6.944 eV |
| ▸ | S48 | B2g | 0.000 | 6.964 eV |
| ▸ | S49 | B2u | 0.235 | 6.984 eV |
| ▸ | S50 | B1u | 0.000 | 7.007 eV |
| ▸ | S51 | B2g | 0.000 | 7.022 eV |
| ▸ | S52 | B3u | 0.280 | 7.026 eV |
| ▸ | S53 | B3g | 0.000 | 7.121 eV |
| ▸ | S54 | B1g | 0.000 | 7.151 eV |
| ▸ | S55 | Ag | 0.000 | 7.184 eV |
| ▸ | S56 | B3g | 0.000 | 7.196 eV |
| ▸ | S57 | B3u | 0.035 | 7.216 eV |
| ▸ | S58 | B2u | 0.029 | 7.226 eV |
| ▸ | S59 | B3u | 0.088 | 7.259 eV |
| ▸ | S60 | B2u | 0.059 | 7.264 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33400.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:54:45
Added 2026-09-14 09:10:03
Legacy ID None
System
Full Name Ovalene
Short Name ovalene
PubChem CID 67446
Formula C32H14
Mass 398.5 u
Point Group D2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2063 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix