TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.003 | 3.266 eV |
| ▸ | S2 | A' | 0.261 | 3.323 eV |
| ▸ | S3 | A' | 0.053 | 4.035 eV |
| ▸ | S4 | A' | 0.057 | 4.106 eV |
| ▸ | S5 | A' | 0.016 | 4.261 eV |
| ▸ | S6 | A' | 0.881 | 4.394 eV |
| ▸ | S7 | A' | 0.744 | 4.451 eV |
| ▸ | S8 | A' | 0.435 | 4.460 eV |
| ▸ | S9 | A' | 0.369 | 4.576 eV |
| ▸ | S10 | A' | 0.189 | 4.664 eV |
| ▸ | S11 | A' | 0.133 | 4.700 eV |
| ▸ | S12 | A' | 0.094 | 4.844 eV |
| ▸ | S13 | A' | 0.048 | 4.982 eV |
| ▸ | S14 | A' | 0.063 | 5.095 eV |
| ▸ | S15 | A' | 0.013 | 5.148 eV |
| ▸ | S16 | A' | 0.065 | 5.249 eV |
| ▸ | S17 | A' | 0.010 | 5.283 eV |
| ▸ | S18 | A' | 0.131 | 5.316 eV |
| ▸ | S19 | A' | 0.005 | 5.411 eV |
| ▸ | S20 | A' | 0.067 | 5.493 eV |
| ▸ | S21 | A' | 0.025 | 5.622 eV |
| ▸ | S22 | A' | 0.020 | 5.703 eV |
| ▸ | S23 | A' | 0.068 | 5.741 eV |
| ▸ | S24 | A' | 0.067 | 5.774 eV |
| ▸ | S25 | A' | 0.304 | 5.788 eV |
| ▸ | S26 | A' | 0.143 | 5.819 eV |
| ▸ | S27 | A' | 0.076 | 5.851 eV |
| ▸ | S28 | A' | 0.101 | 5.914 eV |
| ▸ | S29 | A' | 0.038 | 5.972 eV |
| ▸ | S30 | A' | 0.206 | 6.004 eV |
| ▸ | S31 | A' | 0.002 | 6.076 eV |
| ▸ | S32 | A' | 0.386 | 6.192 eV |
| ▸ | S33 | A' | 0.162 | 6.214 eV |
| ▸ | S34 | A' | 0.803 | 6.226 eV |
| ▸ | S35 | A' | 0.004 | 6.280 eV |
| ▸ | S36 | A" | 0.000 | 6.306 eV |
| ▸ | S37 | A' | 0.067 | 6.334 eV |
| ▸ | S38 | A' | 0.071 | 6.364 eV |
| ▸ | S39 | A' | 0.369 | 6.400 eV |
| ▸ | S40 | A" | 0.000 | 6.401 eV |
| ▸ | S41 | A' | 0.046 | 6.501 eV |
| ▸ | S42 | A' | 0.761 | 6.534 eV |
| ▸ | S43 | A' | 0.478 | 6.612 eV |
| ▸ | S44 | A' | 0.017 | 6.640 eV |
| ▸ | S45 | A" | 0.000 | 6.658 eV |
| ▸ | S46 | A' | 0.258 | 6.677 eV |
| ▸ | S47 | A" | 0.000 | 6.689 eV |
| ▸ | S48 | A' | 0.059 | 6.709 eV |
| ▸ | S49 | A' | 0.498 | 6.724 eV |
| ▸ | S50 | A' | 0.211 | 6.799 eV |
| ▸ | S51 | A" | 0.000 | 6.825 eV |
| ▸ | S52 | A' | 0.015 | 6.849 eV |
| ▸ | S53 | A" | 0.000 | 6.876 eV |
| ▸ | S54 | A' | 0.090 | 6.879 eV |
| ▸ | S55 | A' | 0.220 | 6.897 eV |
| ▸ | S56 | A" | 0.000 | 6.926 eV |
| ▸ | S57 | A' | 0.380 | 6.971 eV |
| ▸ | S58 | A" | 0.000 | 7.015 eV |
| ▸ | S59 | A' | 0.133 | 7.040 eV |
| ▸ | S60 | A' | 0.028 | 7.044 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37580.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:54:09
Added 2026-09-14 08:46:45
Legacy ID None
System
Full Name Undecacyclo[22.10.2.0^{2,7}.0^{8,33}.0^{10,31}.0^{13,30}.0^{16,29}.0^{19,28}.0^{21,26}.0^{25,34}.0^{27,32}]hexatriaconta-1(34),2,4,6,8(33),9,11,13(30),14,16(29),17,19,21(26),22,24,27,31,35-octadecaene
Short Name benzovalene
PubChem CID 85994490
Formula C36H16
Mass 448.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2013 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix