TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 2.397 eV |
| ▸ | S2 | — | 0.333 | 2.725 eV |
| ▸ | S3 | — | 0.460 | 3.006 eV |
| ▸ | S4 | — | 0.124 | 3.377 eV |
| ▸ | S5 | — | 0.001 | 3.699 eV |
| ▸ | S6 | — | 0.104 | 3.849 eV |
| ▸ | S7 | — | 0.045 | 3.982 eV |
| ▸ | S8 | — | 0.056 | 4.057 eV |
| ▸ | S9 | — | 0.042 | 4.178 eV |
| ▸ | S10 | — | 0.039 | 4.345 eV |
| ▸ | S11 | — | 0.051 | 4.437 eV |
| ▸ | S12 | — | 0.543 | 4.618 eV |
| ▸ | S13 | — | 0.142 | 4.723 eV |
| ▸ | S14 | — | 0.219 | 4.740 eV |
| ▸ | S15 | — | 0.012 | 4.880 eV |
| ▸ | S16 | — | 0.019 | 5.059 eV |
| ▸ | S17 | — | 0.069 | 5.080 eV |
| ▸ | S18 | — | 0.013 | 5.129 eV |
| ▸ | S19 | — | 0.106 | 5.223 eV |
| ▸ | S20 | — | 0.442 | 5.263 eV |
| ▸ | S21 | — | 0.017 | 5.313 eV |
| ▸ | S22 | — | 0.429 | 5.326 eV |
| ▸ | S23 | — | 0.037 | 5.586 eV |
| ▸ | S24 | — | 0.151 | 5.645 eV |
| ▸ | S25 | — | 0.196 | 5.720 eV |
| ▸ | S26 | — | 0.039 | 5.773 eV |
| ▸ | S27 | — | 0.093 | 5.831 eV |
| ▸ | S28 | — | 0.010 | 5.848 eV |
| ▸ | S29 | — | 0.073 | 5.899 eV |
| ▸ | S30 | — | 0.052 | 5.918 eV |
| ▸ | S31 | — | 0.133 | 6.032 eV |
| ▸ | S32 | — | 0.407 | 6.053 eV |
| ▸ | S33 | — | 0.083 | 6.095 eV |
| ▸ | S34 | — | 0.003 | 6.123 eV |
| ▸ | S35 | — | 0.004 | 6.136 eV |
| ▸ | S36 | — | 0.059 | 6.151 eV |
| ▸ | S37 | — | 0.019 | 6.256 eV |
| ▸ | S38 | — | 0.071 | 6.290 eV |
| ▸ | S39 | — | 0.072 | 6.302 eV |
| ▸ | S40 | — | 0.015 | 6.362 eV |
| ▸ | S41 | — | 0.006 | 6.395 eV |
| ▸ | S42 | — | 0.001 | 6.410 eV |
| ▸ | S43 | — | 0.463 | 6.448 eV |
| ▸ | S44 | — | 0.049 | 6.456 eV |
| ▸ | S45 | — | 0.032 | 6.535 eV |
| ▸ | S46 | — | 0.042 | 6.561 eV |
| ▸ | S47 | — | 0.001 | 6.594 eV |
| ▸ | S48 | — | 0.011 | 6.611 eV |
| ▸ | S49 | — | 0.410 | 6.624 eV |
| ▸ | S50 | — | 0.020 | 6.651 eV |
| ▸ | S51 | — | 0.076 | 6.696 eV |
| ▸ | S52 | — | 0.183 | 6.737 eV |
| ▸ | S53 | — | 0.037 | 6.751 eV |
| ▸ | S54 | — | 0.069 | 6.767 eV |
| ▸ | S55 | — | 0.010 | 6.814 eV |
| ▸ | S56 | — | 0.018 | 6.830 eV |
| ▸ | S57 | — | 0.057 | 6.870 eV |
| ▸ | S58 | — | 0.231 | 6.881 eV |
| ▸ | S59 | — | 0.016 | 6.911 eV |
| ▸ | S60 | — | 0.043 | 6.938 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37524.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:04:11
Added 2026-09-14 09:12:15
Legacy ID None
System
Full Name Octacyclo[15.13.1.1^{22,26}.0^{2,15}.0^{5,14}.0^{6,11}.0^{21,31}.0^{30,32}]dotriaconta-1(31),2(15),3,5(14),6(11),9,12,16,18,20,22,24,26(32),27,29-pentadecaene-7,8-dione
Short Name phenanthroperylenequinone
PubChem CID 87170386
Formula C32H16O2
Mass 432.5 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 |
|---|---|---|---|---|---|---|---|
| 2067 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix