TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 3.482 eV |
| ▸ | S2 | — | 0.102 | 3.658 eV |
| ▸ | S3 | — | 0.015 | 4.224 eV |
| ▸ | S4 | — | 0.326 | 4.340 eV |
| ▸ | S5 | — | 2.061 | 4.395 eV |
| ▸ | S6 | — | 0.001 | 4.442 eV |
| ▸ | S7 | — | 0.406 | 4.577 eV |
| ▸ | S8 | — | 0.397 | 4.618 eV |
| ▸ | S9 | — | 0.022 | 4.731 eV |
| ▸ | S10 | — | 0.194 | 4.779 eV |
| ▸ | S11 | — | 0.049 | 4.891 eV |
| ▸ | S12 | — | 0.008 | 5.015 eV |
| ▸ | S13 | — | 0.075 | 5.147 eV |
| ▸ | S14 | — | 0.067 | 5.171 eV |
| ▸ | S15 | — | 0.094 | 5.265 eV |
| ▸ | S16 | — | 0.015 | 5.306 eV |
| ▸ | S17 | — | 0.055 | 5.344 eV |
| ▸ | S18 | — | 0.111 | 5.436 eV |
| ▸ | S19 | — | 0.047 | 5.496 eV |
| ▸ | S20 | — | 0.010 | 5.564 eV |
| ▸ | S21 | — | 0.005 | 5.588 eV |
| ▸ | S22 | — | 0.055 | 5.685 eV |
| ▸ | S23 | — | 0.056 | 5.764 eV |
| ▸ | S24 | — | 0.074 | 5.777 eV |
| ▸ | S25 | — | 0.071 | 5.873 eV |
| ▸ | S26 | — | 0.265 | 5.952 eV |
| ▸ | S27 | — | 0.122 | 5.989 eV |
| ▸ | S28 | — | 0.126 | 6.015 eV |
| ▸ | S29 | — | 0.028 | 6.028 eV |
| ▸ | S30 | — | 0.128 | 6.078 eV |
| ▸ | S31 | — | 0.035 | 6.142 eV |
| ▸ | S32 | — | 0.005 | 6.159 eV |
| ▸ | S33 | — | 0.350 | 6.227 eV |
| ▸ | S34 | — | 0.056 | 6.279 eV |
| ▸ | S35 | — | 0.509 | 6.314 eV |
| ▸ | S36 | — | 0.001 | 6.392 eV |
| ▸ | S37 | — | 0.506 | 6.471 eV |
| ▸ | S38 | — | 0.312 | 6.501 eV |
| ▸ | S39 | — | 0.017 | 6.552 eV |
| ▸ | S40 | — | 0.292 | 6.565 eV |
| ▸ | S41 | — | 0.099 | 6.600 eV |
| ▸ | S42 | — | 0.076 | 6.626 eV |
| ▸ | S43 | — | 0.213 | 6.649 eV |
| ▸ | S44 | — | 0.014 | 6.663 eV |
| ▸ | S45 | — | 0.276 | 6.703 eV |
| ▸ | S46 | — | 0.070 | 6.740 eV |
| ▸ | S47 | — | 0.280 | 6.768 eV |
| ▸ | S48 | — | 0.329 | 6.807 eV |
| ▸ | S49 | — | 0.245 | 6.826 eV |
| ▸ | S50 | — | 0.030 | 6.861 eV |
| ▸ | S51 | — | 0.037 | 6.886 eV |
| ▸ | S52 | — | 0.013 | 6.892 eV |
| ▸ | S53 | — | 0.015 | 6.938 eV |
| ▸ | S54 | — | 0.005 | 6.961 eV |
| ▸ | S55 | — | 0.047 | 6.976 eV |
| ▸ | S56 | — | 0.034 | 7.001 eV |
| ▸ | S57 | — | 0.249 | 7.016 eV |
| ▸ | S58 | — | 0.013 | 7.034 eV |
| ▸ | S59 | — | 0.143 | 7.064 eV |
| ▸ | S60 | — | 0.180 | 7.076 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:59:31
Added 2026-09-14 08:42:18
Legacy ID None
System
Full Name Benzo[a]naphtho[2,1-g]coronen
Short Name benzo[a]naphtho[2,1-g]coronen
PubChem CID 129631595
Formula C36H18
Mass 450.5 u
Point Group C1
Orientation xy
Aliases decacyclo[26.6.2.0^{2,11}.0^{3,8}.0^{12,33}.0^{15,32}.0^{16,21}.0^{22,31}.0^{25,30}.0^{29,34}]hexatriaconta-1,3,5,7,9,11,13,15(32),16,18,20,22(31),23,25(30),26,28,33,35-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2004 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix