TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.429 eV |
| ▸ | S2 | — | 0.040 | 3.642 eV |
| ▸ | S3 | — | 0.022 | 3.999 eV |
| ▸ | S4 | — | 1.173 | 4.160 eV |
| ▸ | S5 | — | 0.168 | 4.308 eV |
| ▸ | S6 | — | 0.214 | 4.385 eV |
| ▸ | S7 | — | 0.485 | 4.580 eV |
| ▸ | S8 | — | 0.053 | 4.624 eV |
| ▸ | S9 | — | 0.192 | 4.688 eV |
| ▸ | S10 | — | 0.458 | 4.799 eV |
| ▸ | S11 | — | 0.013 | 4.847 eV |
| ▸ | S12 | — | 0.073 | 4.918 eV |
| ▸ | S13 | — | 0.036 | 4.989 eV |
| ▸ | S14 | — | 0.160 | 5.059 eV |
| ▸ | S15 | — | 0.013 | 5.116 eV |
| ▸ | S16 | — | 0.018 | 5.135 eV |
| ▸ | S17 | — | 0.149 | 5.175 eV |
| ▸ | S18 | — | 0.295 | 5.364 eV |
| ▸ | S19 | — | 0.000 | 5.412 eV |
| ▸ | S20 | — | 0.168 | 5.474 eV |
| ▸ | S21 | — | 0.003 | 5.586 eV |
| ▸ | S22 | — | 0.003 | 5.647 eV |
| ▸ | S23 | — | 0.013 | 5.724 eV |
| ▸ | S24 | — | 0.226 | 5.792 eV |
| ▸ | S25 | — | 0.015 | 5.847 eV |
| ▸ | S26 | — | 0.299 | 5.908 eV |
| ▸ | S27 | — | 0.114 | 5.964 eV |
| ▸ | S28 | — | 0.029 | 6.015 eV |
| ▸ | S29 | — | 0.044 | 6.037 eV |
| ▸ | S30 | — | 0.015 | 6.057 eV |
| ▸ | S31 | — | 0.156 | 6.079 eV |
| ▸ | S32 | — | 0.020 | 6.120 eV |
| ▸ | S33 | — | 0.121 | 6.180 eV |
| ▸ | S34 | — | 0.205 | 6.266 eV |
| ▸ | S35 | — | 0.204 | 6.279 eV |
| ▸ | S36 | — | 0.024 | 6.340 eV |
| ▸ | S37 | — | 0.047 | 6.377 eV |
| ▸ | S38 | — | 0.022 | 6.396 eV |
| ▸ | S39 | — | 0.157 | 6.438 eV |
| ▸ | S40 | — | 0.011 | 6.553 eV |
| ▸ | S41 | — | 0.022 | 6.582 eV |
| ▸ | S42 | — | 0.096 | 6.613 eV |
| ▸ | S43 | — | 0.107 | 6.634 eV |
| ▸ | S44 | — | 0.034 | 6.646 eV |
| ▸ | S45 | — | 0.005 | 6.670 eV |
| ▸ | S46 | — | 0.708 | 6.691 eV |
| ▸ | S47 | — | 0.216 | 6.739 eV |
| ▸ | S48 | — | 0.123 | 6.758 eV |
| ▸ | S49 | — | 0.066 | 6.767 eV |
| ▸ | S50 | — | 0.093 | 6.805 eV |
| ▸ | S51 | — | 0.345 | 6.839 eV |
| ▸ | S52 | — | 0.017 | 6.860 eV |
| ▸ | S53 | — | 0.128 | 6.879 eV |
| ▸ | S54 | — | 0.092 | 6.908 eV |
| ▸ | S55 | — | 0.758 | 6.934 eV |
| ▸ | S56 | — | 0.014 | 6.959 eV |
| ▸ | S57 | — | 0.071 | 6.980 eV |
| ▸ | S58 | — | 0.073 | 6.997 eV |
| ▸ | S59 | — | 0.130 | 7.004 eV |
| ▸ | S60 | — | 0.061 | 7.030 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:31:39
Added 2026-09-14 08:46:07
Legacy ID None
System
Full Name Decacyclo[26.6.2.0^{2,15}.0^{3,12}.0^{4,9}.0^{16,33}.0^{19,32}.0^{22,31}.0^{25,30}.0^{29,34}]hexatriaconta-1,3(12),4,6,8,10,13,15,17,19(32),20,22(31),23,25(30),26,28,33,35-octadecaene
Short Name benzonaphthocoronene
PubChem CID 129822235
Formula C36H18
Mass 450.5 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 |
|---|---|---|---|---|---|---|---|
| 2012 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix