TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.000 | 3.388 eV |
| ▸ | S2 | A" | 0.059 | 3.533 eV |
| ▸ | S3 | A' | 0.657 | 4.203 eV |
| ▸ | S4 | A" | 1.062 | 4.220 eV |
| ▸ | S5 | A" | 0.060 | 4.290 eV |
| ▸ | S6 | A' | 0.225 | 4.333 eV |
| ▸ | S7 | A" | 0.006 | 4.492 eV |
| ▸ | S8 | A' | 0.004 | 4.593 eV |
| ▸ | S9 | A" | 0.441 | 4.812 eV |
| ▸ | S10 | A' | 0.254 | 4.813 eV |
| ▸ | S11 | A" | 0.028 | 4.921 eV |
| ▸ | S12 | A" | 0.130 | 5.051 eV |
| ▸ | S13 | A' | 0.209 | 5.070 eV |
| ▸ | S14 | A" | 0.018 | 5.165 eV |
| ▸ | S15 | A' | 0.119 | 5.184 eV |
| ▸ | S16 | A" | 0.032 | 5.232 eV |
| ▸ | S17 | A" | 0.014 | 5.314 eV |
| ▸ | S18 | A' | 0.137 | 5.332 eV |
| ▸ | S19 | A' | 0.092 | 5.393 eV |
| ▸ | S20 | A" | 0.009 | 5.395 eV |
| ▸ | S21 | A' | 0.147 | 5.469 eV |
| ▸ | S22 | A' | 0.073 | 5.646 eV |
| ▸ | S23 | A' | 0.068 | 5.673 eV |
| ▸ | S24 | A" | 0.007 | 5.753 eV |
| ▸ | S25 | A" | 0.000 | 5.837 eV |
| ▸ | S26 | A' | 0.070 | 5.846 eV |
| ▸ | S27 | A' | 0.138 | 5.916 eV |
| ▸ | S28 | A" | 0.660 | 5.917 eV |
| ▸ | S29 | A" | 0.021 | 6.003 eV |
| ▸ | S30 | A' | 0.014 | 6.057 eV |
| ▸ | S31 | A' | 0.263 | 6.098 eV |
| ▸ | S32 | A" | 0.005 | 6.130 eV |
| ▸ | S33 | A" | 0.012 | 6.237 eV |
| ▸ | S34 | A' | 0.180 | 6.242 eV |
| ▸ | S35 | A" | 0.181 | 6.285 eV |
| ▸ | S36 | A' | 0.009 | 6.312 eV |
| ▸ | S37 | A" | 0.003 | 6.450 eV |
| ▸ | S38 | A' | 0.003 | 6.461 eV |
| ▸ | S39 | A' | 0.102 | 6.529 eV |
| ▸ | S40 | A" | 0.004 | 6.530 eV |
| ▸ | S41 | A" | 0.107 | 6.551 eV |
| ▸ | S42 | A" | 0.117 | 6.585 eV |
| ▸ | S43 | A' | 0.175 | 6.620 eV |
| ▸ | S44 | A" | 0.100 | 6.668 eV |
| ▸ | S45 | A' | 0.045 | 6.684 eV |
| ▸ | S46 | A' | 0.143 | 6.687 eV |
| ▸ | S47 | A" | 0.008 | 6.687 eV |
| ▸ | S48 | A" | 0.000 | 6.774 eV |
| ▸ | S49 | A' | 0.301 | 6.792 eV |
| ▸ | S50 | A" | 0.001 | 6.843 eV |
| ▸ | S51 | A' | 0.494 | 6.850 eV |
| ▸ | S52 | A" | 0.883 | 6.896 eV |
| ▸ | S53 | A' | 0.155 | 6.926 eV |
| ▸ | S54 | A' | 0.305 | 6.932 eV |
| ▸ | S55 | A" | 0.080 | 6.952 eV |
| ▸ | S56 | A' | 0.006 | 6.968 eV |
| ▸ | S57 | A' | 0.008 | 6.982 eV |
| ▸ | S58 | A" | 0.689 | 7.001 eV |
| ▸ | S59 | A' | 0.109 | 7.009 eV |
| ▸ | S60 | A' | 0.331 | 7.051 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:36:53
Added 2026-09-14 09:23:34
Legacy ID None
System
Full Name Decacyclo[26.6.2.0^{2,7}.0^{8,33}.0^{9,14}.0^{15,32}.0^{16,21}.0^{22,31}.0^{25,30}.0^{29,34}]hexatriaconta-1(34),2,4,6,8(33),9,11,13,15(32),16,18,20,22(31),23,25(30),26,28,35-octadecaene
Short Name tribenzocoronene
PubChem CID 21082928
Formula C36H18
Mass 450.5 u
Point Group Cs
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2088 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix