TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3g | 0.000 | 3.502 eV |
| ▸ | S2 | Au | 0.000 | 3.634 eV |
| ▸ | S3 | B2u | 0.293 | 3.841 eV |
| ▸ | S4 | Ag | 0.000 | 3.976 eV |
| ▸ | S5 | B1g | 0.000 | 4.119 eV |
| ▸ | S6 | B3u | 0.019 | 4.282 eV |
| ▸ | S7 | B1g | 0.000 | 4.722 eV |
| ▸ | S8 | B2u | 2.027 | 4.829 eV |
| ▸ | S9 | Au | 0.000 | 5.107 eV |
| ▸ | S10 | Ag | 0.000 | 5.117 eV |
| ▸ | S11 | B3u | 0.146 | 5.257 eV |
| ▸ | S12 | B3g | 0.000 | 5.288 eV |
| ▸ | S13 | B1g | 0.000 | 5.505 eV |
| ▸ | S14 | B3u | 0.341 | 5.601 eV |
| ▸ | S15 | B2u | 0.728 | 5.745 eV |
| ▸ | S16 | Ag | 0.000 | 5.790 eV |
| ▸ | S17 | B2g | 0.000 | 6.007 eV |
| ▸ | S18 | B2u | 0.712 | 6.090 eV |
| ▸ | S19 | Ag | 0.000 | 6.107 eV |
| ▸ | S20 | B3u | 0.001 | 6.124 eV |
| ▸ | S21 | B1g | 0.000 | 6.170 eV |
| ▸ | S22 | B1u | 0.000 | 6.327 eV |
| ▸ | S23 | B1g | 0.000 | 6.510 eV |
| ▸ | S24 | B3u | 0.000 | 6.518 eV |
| ▸ | S25 | B2g | 0.000 | 6.547 eV |
| ▸ | S26 | B1u | 0.000 | 6.582 eV |
| ▸ | S27 | B2u | 0.958 | 6.591 eV |
| ▸ | S28 | B1u | 0.000 | 6.699 eV |
| ▸ | S29 | B3g | 0.000 | 6.734 eV |
| ▸ | S30 | Ag | 0.000 | 6.747 eV |
| ▸ | S31 | B3u | 0.235 | 6.789 eV |
| ▸ | S32 | Au | 0.000 | 6.849 eV |
| ▸ | S33 | B1g | 0.000 | 6.923 eV |
| ▸ | S34 | B2g | 0.000 | 6.956 eV |
| ▸ | S35 | Ag | 0.000 | 7.041 eV |
| ▸ | S36 | B2u | 0.001 | 7.041 eV |
| ▸ | S37 | B3g | 0.000 | 7.051 eV |
| ▸ | S38 | Au | 0.000 | 7.096 eV |
| ▸ | S39 | B3u | 0.097 | 7.099 eV |
| ▸ | S40 | B1g | 0.000 | 7.224 eV |
| ▸ | S41 | Ag | 0.000 | 7.236 eV |
| ▸ | S42 | B2g | 0.000 | 7.363 eV |
| ▸ | S43 | Au | 0.000 | 7.468 eV |
| ▸ | S44 | B2g | 0.000 | 7.468 eV |
| ▸ | S45 | B2u | 0.019 | 7.469 eV |
| ▸ | S46 | B1g | 0.000 | 7.542 eV |
| ▸ | S47 | B3u | 0.001 | 7.559 eV |
| ▸ | S48 | B1u | 0.001 | 7.599 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27092.08
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 14:29:18
Added 2026-08-20 15:03:59
Legacy ID None
System
Full Name 6,13-Pentacenequinone
Short Name P2O
PubChem CID 76415
Formula C22H12O2
Mass 308.3 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 906 | B3LYP | cc-pVTZ | Orca | 0.0 | 0.0 | ||
| 1056 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix