TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 2.598 eV |
| ▸ | S2 | A' | 0.090 | 2.939 eV |
| ▸ | S3 | A' | 0.323 | 3.152 eV |
| ▸ | S4 | A" | 0.000 | 3.772 eV |
| ▸ | S5 | A' | 0.247 | 4.031 eV |
| ▸ | S6 | A' | 0.823 | 4.117 eV |
| ▸ | S7 | A' | 0.203 | 4.311 eV |
| ▸ | S8 | A' | 0.006 | 4.491 eV |
| ▸ | S9 | A" | 0.000 | 4.532 eV |
| ▸ | S10 | A' | 0.374 | 4.739 eV |
| ▸ | S11 | A' | 2.510 | 5.096 eV |
| ▸ | S12 | A' | 0.068 | 5.400 eV |
| ▸ | S13 | A' | 0.010 | 5.453 eV |
| ▸ | S14 | A' | 0.145 | 5.630 eV |
| ▸ | S15 | A' | 0.497 | 5.681 eV |
| ▸ | S16 | A' | 0.038 | 5.723 eV |
| ▸ | S17 | A" | 0.000 | 5.856 eV |
| ▸ | S18 | A' | 0.032 | 5.923 eV |
| ▸ | S19 | A' | 0.036 | 6.069 eV |
| ▸ | S20 | A" | 0.000 | 6.110 eV |
| ▸ | S21 | A" | 0.000 | 6.129 eV |
| ▸ | S22 | A' | 0.018 | 6.298 eV |
| ▸ | S23 | A" | 0.000 | 6.386 eV |
| ▸ | S24 | A' | 0.003 | 6.416 eV |
| ▸ | S25 | A" | 0.000 | 6.461 eV |
| ▸ | S26 | A" | 0.000 | 6.470 eV |
| ▸ | S27 | A' | 0.005 | 6.510 eV |
| ▸ | S28 | A" | 0.000 | 6.524 eV |
| ▸ | S29 | A' | 0.036 | 6.577 eV |
| ▸ | S30 | A" | 0.000 | 6.604 eV |
| ▸ | S31 | A' | 0.016 | 6.723 eV |
| ▸ | S32 | A' | 0.280 | 6.745 eV |
| ▸ | S33 | A" | 0.000 | 6.762 eV |
| ▸ | S34 | A' | 0.027 | 6.866 eV |
| ▸ | S35 | A" | 0.000 | 6.883 eV |
| ▸ | S36 | A' | 0.075 | 6.908 eV |
| ▸ | S37 | A' | 0.024 | 6.985 eV |
| ▸ | S38 | A" | 0.000 | 7.024 eV |
| ▸ | S39 | A" | 0.000 | 7.056 eV |
| ▸ | S40 | A' | 0.021 | 7.123 eV |
| ▸ | S41 | A" | 0.000 | 7.161 eV |
| ▸ | S42 | A' | 0.007 | 7.229 eV |
| ▸ | S43 | A" | 0.000 | 7.238 eV |
| ▸ | S44 | A" | 0.000 | 7.302 eV |
| ▸ | S45 | A' | 0.023 | 7.375 eV |
| ▸ | S46 | A" | 0.000 | 7.394 eV |
| ▸ | S47 | A' | 0.047 | 7.422 eV |
| ▸ | S48 | A" | 0.000 | 7.439 eV |
| ▸ | S49 | A' | 0.028 | 7.444 eV |
| ▸ | S50 | A" | 0.000 | 7.567 eV |
| ▸ | S51 | A' | 0.005 | 7.577 eV |
| ▸ | S52 | A" | 0.000 | 7.631 eV |
| ▸ | S53 | A' | 0.134 | 7.686 eV |
| ▸ | S54 | A' | 0.015 | 7.700 eV |
| ▸ | S55 | A" | 0.000 | 7.702 eV |
| ▸ | S56 | A' | 0.008 | 7.719 eV |
| ▸ | S57 | A" | 0.000 | 7.724 eV |
| ▸ | S58 | A" | 0.001 | 7.824 eV |
| ▸ | S59 | A' | 0.077 | 7.888 eV |
| ▸ | S60 | A" | 0.002 | 7.934 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27090.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:15:19
Added 2026-09-10 21:36:36
Legacy ID None
System
Full Name Pentacene-1,2-dione
Short Name pentacenequinone
PubChem CID 86663268
Formula C22H12O2
Mass 308.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1730 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix