TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.090 | 3.209 eV |
| ▸ | S2 | — | 0.125 | 3.817 eV |
| ▸ | S3 | — | 0.205 | 4.086 eV |
| ▸ | S4 | — | 0.126 | 4.392 eV |
| ▸ | S5 | — | 0.263 | 4.543 eV |
| ▸ | S6 | — | 0.135 | 4.695 eV |
| ▸ | S7 | — | 0.088 | 4.915 eV |
| ▸ | S8 | — | 0.068 | 5.033 eV |
| ▸ | S9 | — | 0.065 | 5.066 eV |
| ▸ | S10 | — | 0.010 | 5.181 eV |
| ▸ | S11 | — | 0.170 | 5.290 eV |
| ▸ | S12 | — | 0.173 | 5.356 eV |
| ▸ | S13 | — | 0.154 | 5.436 eV |
| ▸ | S14 | — | 0.047 | 5.510 eV |
| ▸ | S15 | — | 0.067 | 5.582 eV |
| ▸ | S16 | — | 0.177 | 5.617 eV |
| ▸ | S17 | — | 0.253 | 5.725 eV |
| ▸ | S18 | — | 0.184 | 5.868 eV |
| ▸ | S19 | — | 0.140 | 5.914 eV |
| ▸ | S20 | — | 0.022 | 5.920 eV |
| ▸ | S21 | — | 0.577 | 6.023 eV |
| ▸ | S22 | — | 0.176 | 6.095 eV |
| ▸ | S23 | — | 0.002 | 6.152 eV |
| ▸ | S24 | — | 0.241 | 6.202 eV |
| ▸ | S25 | — | 0.046 | 6.253 eV |
| ▸ | S26 | — | 0.035 | 6.335 eV |
| ▸ | S27 | — | 0.089 | 6.370 eV |
| ▸ | S28 | — | 0.017 | 6.411 eV |
| ▸ | S29 | — | 0.011 | 6.434 eV |
| ▸ | S30 | — | 0.030 | 6.457 eV |
| ▸ | S31 | — | 0.060 | 6.518 eV |
| ▸ | S32 | — | 0.054 | 6.571 eV |
| ▸ | S33 | — | 0.052 | 6.607 eV |
| ▸ | S34 | — | 0.501 | 6.637 eV |
| ▸ | S35 | — | 0.058 | 6.666 eV |
| ▸ | S36 | — | 0.058 | 6.702 eV |
| ▸ | S37 | — | 0.026 | 6.726 eV |
| ▸ | S38 | — | 0.111 | 6.764 eV |
| ▸ | S39 | — | 0.001 | 6.780 eV |
| ▸ | S40 | — | 0.394 | 6.811 eV |
| ▸ | S41 | — | 0.074 | 6.879 eV |
| ▸ | S42 | — | 0.058 | 6.918 eV |
| ▸ | S43 | — | 0.331 | 6.940 eV |
| ▸ | S44 | — | 0.138 | 7.034 eV |
| ▸ | S45 | — | 0.048 | 7.049 eV |
| ▸ | S46 | — | 0.017 | 7.089 eV |
| ▸ | S47 | — | 0.012 | 7.110 eV |
| ▸ | S48 | — | 0.021 | 7.147 eV |
| ▸ | S49 | — | 0.125 | 7.156 eV |
| ▸ | S50 | — | 0.029 | 7.180 eV |
| ▸ | S51 | — | 0.113 | 7.185 eV |
| ▸ | S52 | — | 0.172 | 7.206 eV |
| ▸ | S53 | — | 0.130 | 7.231 eV |
| ▸ | S54 | — | 0.227 | 7.268 eV |
| ▸ | S55 | — | 0.133 | 7.309 eV |
| ▸ | S56 | — | 0.002 | 7.336 eV |
| ▸ | S57 | — | 0.062 | 7.356 eV |
| ▸ | S58 | — | 0.056 | 7.368 eV |
| ▸ | S59 | — | 0.103 | 7.380 eV |
| ▸ | S60 | — | 0.023 | 7.404 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:31:46
Added 2026-09-14 07:14:30
Legacy ID None
System
Full Name 4-Phenylhexacyclo[14.7.1.0^{2,15}.0^{3,8}.0^{9,14}.0^{20,24}]tetracosa-1(23),2(15),3(8),4,6,9,11,13,16,18,20(24),21-dodecaene
Short Name CID10643377
PubChem CID 10643377
Formula C30H18
Mass 378.5 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 |
|---|---|---|---|---|---|---|---|
| 1824 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix