TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.115 | 3.079 eV |
| ▸ | S2 | — | 0.004 | 3.656 eV |
| ▸ | S3 | — | 0.349 | 4.372 eV |
| ▸ | S4 | — | 0.115 | 4.530 eV |
| ▸ | S5 | — | 1.440 | 4.756 eV |
| ▸ | S6 | — | 1.698 | 4.991 eV |
| ▸ | S7 | — | 0.142 | 5.374 eV |
| ▸ | S8 | — | 0.563 | 5.377 eV |
| ▸ | S9 | — | 0.359 | 5.451 eV |
| ▸ | S10 | — | 0.007 | 5.510 eV |
| ▸ | S11 | — | 0.000 | 5.614 eV |
| ▸ | S12 | — | 0.010 | 5.854 eV |
| ▸ | S13 | — | 0.288 | 5.898 eV |
| ▸ | S14 | — | 0.023 | 6.123 eV |
| ▸ | S15 | — | 0.044 | 6.170 eV |
| ▸ | S16 | — | 0.002 | 6.228 eV |
| ▸ | S17 | — | 0.052 | 6.264 eV |
| ▸ | S18 | — | 0.000 | 6.323 eV |
| ▸ | S19 | — | 0.042 | 6.417 eV |
| ▸ | S20 | — | 0.008 | 6.510 eV |
| ▸ | S21 | — | 0.002 | 6.554 eV |
| ▸ | S22 | — | 0.001 | 6.587 eV |
| ▸ | S23 | — | 0.002 | 6.629 eV |
| ▸ | S24 | — | 0.020 | 6.645 eV |
| ▸ | S25 | — | 0.106 | 6.689 eV |
| ▸ | S26 | — | 0.015 | 6.744 eV |
| ▸ | S27 | — | 0.043 | 6.793 eV |
| ▸ | S28 | — | 0.001 | 6.859 eV |
| ▸ | S29 | — | 0.000 | 6.878 eV |
| ▸ | S30 | — | 0.004 | 6.914 eV |
| ▸ | S31 | — | 0.067 | 6.986 eV |
| ▸ | S32 | — | 0.013 | 7.042 eV |
| ▸ | S33 | — | 0.013 | 7.160 eV |
| ▸ | S34 | — | 0.011 | 7.205 eV |
| ▸ | S35 | — | 0.018 | 7.232 eV |
| ▸ | S36 | — | 0.008 | 7.277 eV |
| ▸ | S37 | — | 0.004 | 7.292 eV |
| ▸ | S38 | — | 0.002 | 7.330 eV |
| ▸ | S39 | — | 0.004 | 7.426 eV |
| ▸ | S40 | — | 0.008 | 7.449 eV |
| ▸ | S41 | — | 0.042 | 7.479 eV |
| ▸ | S42 | — | 0.016 | 7.494 eV |
| ▸ | S43 | — | 0.067 | 7.514 eV |
| ▸ | S44 | — | 0.001 | 7.560 eV |
| ▸ | S45 | — | 0.070 | 7.603 eV |
| ▸ | S46 | — | 0.004 | 7.628 eV |
| ▸ | S47 | — | 0.007 | 7.666 eV |
| ▸ | S48 | — | 0.001 | 7.696 eV |
| ▸ | S49 | — | 0.013 | 7.731 eV |
| ▸ | S50 | — | 0.005 | 7.759 eV |
| ▸ | S51 | — | 0.008 | 7.813 eV |
| ▸ | S52 | — | 0.042 | 7.845 eV |
| ▸ | S53 | — | 0.011 | 7.890 eV |
| ▸ | S54 | — | 0.001 | 7.892 eV |
| ▸ | S55 | — | 0.000 | 7.932 eV |
| ▸ | S56 | — | 0.014 | 7.947 eV |
| ▸ | S57 | — | 0.011 | 7.985 eV |
| ▸ | S58 | — | 0.000 | 7.995 eV |
| ▸ | S59 | — | 0.005 | 8.026 eV |
| ▸ | S60 | — | 0.009 | 8.053 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25072.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:40:31
Added 2026-09-10 21:36:19
Legacy ID None
System
Full Name 18-Oxahexacyclo[12.9.0.0^{3,12}.0^{5,10}.0^{16,22}.0^{17,19}]tricosa-1,3,5,7,9,11,13,15,20,22-decaene
Short Name pentacene-oxide
PubChem CID 86259443
Formula C22H14O
Mass 294.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1729 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix