TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.003 | 3.859 eV |
| ▸ | S2 | A" | 0.019 | 3.998 eV |
| ▸ | S3 | A" | 0.019 | 4.366 eV |
| ▸ | S4 | A' | 0.481 | 4.559 eV |
| ▸ | S5 | A' | 0.050 | 4.757 eV |
| ▸ | S6 | A" | 1.360 | 4.765 eV |
| ▸ | S7 | A" | 0.438 | 5.109 eV |
| ▸ | S8 | A' | 0.281 | 5.285 eV |
| ▸ | S9 | A" | 0.691 | 5.307 eV |
| ▸ | S10 | A' | 0.041 | 5.416 eV |
| ▸ | S11 | A" | 0.012 | 5.485 eV |
| ▸ | S12 | A' | 0.008 | 5.491 eV |
| ▸ | S13 | A' | 0.039 | 5.662 eV |
| ▸ | S14 | A" | 0.075 | 5.674 eV |
| ▸ | S15 | A' | 0.068 | 5.680 eV |
| ▸ | S16 | A" | 0.002 | 5.935 eV |
| ▸ | S17 | A' | 0.020 | 6.015 eV |
| ▸ | S18 | A" | 0.002 | 6.096 eV |
| ▸ | S19 | A" | 0.000 | 6.138 eV |
| ▸ | S20 | A' | 0.006 | 6.158 eV |
| ▸ | S21 | A" | 0.022 | 6.284 eV |
| ▸ | S22 | A" | 0.009 | 6.515 eV |
| ▸ | S23 | A' | 0.049 | 6.586 eV |
| ▸ | S24 | A" | 0.009 | 6.601 eV |
| ▸ | S25 | A' | 0.027 | 6.701 eV |
| ▸ | S26 | A" | 0.099 | 6.707 eV |
| ▸ | S27 | A" | 0.657 | 6.747 eV |
| ▸ | S28 | A' | 0.153 | 6.751 eV |
| ▸ | S29 | A" | 0.013 | 6.779 eV |
| ▸ | S30 | A" | 0.153 | 6.805 eV |
| ▸ | S31 | A' | 0.012 | 6.811 eV |
| ▸ | S32 | A' | 0.082 | 6.885 eV |
| ▸ | S33 | A' | 0.034 | 6.913 eV |
| ▸ | S34 | A" | 0.002 | 7.001 eV |
| ▸ | S35 | A' | 0.110 | 7.015 eV |
| ▸ | S36 | A' | 0.002 | 7.040 eV |
| ▸ | S37 | A" | 0.001 | 7.052 eV |
| ▸ | S38 | A' | 0.035 | 7.068 eV |
| ▸ | S39 | A" | 0.005 | 7.088 eV |
| ▸ | S40 | A' | 0.076 | 7.095 eV |
| ▸ | S41 | A" | 0.031 | 7.149 eV |
| ▸ | S42 | A' | 0.082 | 7.184 eV |
| ▸ | S43 | A' | 0.006 | 7.213 eV |
| ▸ | S44 | A' | 0.008 | 7.262 eV |
| ▸ | S45 | A' | 0.572 | 7.310 eV |
| ▸ | S46 | A" | 0.243 | 7.323 eV |
| ▸ | S47 | A" | 0.046 | 7.329 eV |
| ▸ | S48 | A' | 1.139 | 7.375 eV |
| ▸ | S49 | A" | 0.042 | 7.378 eV |
| ▸ | S50 | A" | 0.040 | 7.418 eV |
| ▸ | S51 | A' | 0.013 | 7.428 eV |
| ▸ | S52 | A" | 0.051 | 7.462 eV |
| ▸ | S53 | A' | 0.026 | 7.512 eV |
| ▸ | S54 | A" | 0.009 | 7.555 eV |
| ▸ | S55 | A' | 0.035 | 7.563 eV |
| ▸ | S56 | A" | 0.011 | 7.593 eV |
| ▸ | S57 | A" | 0.001 | 7.602 eV |
| ▸ | S58 | A' | 0.008 | 7.630 eV |
| ▸ | S59 | A' | 0.059 | 7.641 eV |
| ▸ | S60 | A' | 0.043 | 7.669 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29348.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:10:52
Added 2026-09-14 07:13:36
Legacy ID None
System
Full Name 14,15-Dimethylhexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
Short Name CID10594445
PubChem CID 10594445
Formula C28H20
Mass 356.5 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 |
|---|---|---|---|---|---|---|---|
| 1822 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix