TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.613 | 2.773 eV |
| ▸ | S2 | — | 0.010 | 3.473 eV |
| ▸ | S3 | — | 0.000 | 3.644 eV |
| ▸ | S4 | — | 0.007 | 3.756 eV |
| ▸ | S5 | — | 0.000 | 3.893 eV |
| ▸ | S6 | — | 0.073 | 4.158 eV |
| ▸ | S7 | — | 0.251 | 4.362 eV |
| ▸ | S8 | — | 0.045 | 4.497 eV |
| ▸ | S9 | — | 0.020 | 4.640 eV |
| ▸ | S10 | — | 0.035 | 4.704 eV |
| ▸ | S11 | — | 0.032 | 4.891 eV |
| ▸ | S12 | — | 0.476 | 4.994 eV |
| ▸ | S13 | — | 0.436 | 5.114 eV |
| ▸ | S14 | — | 0.005 | 5.153 eV |
| ▸ | S15 | — | 0.033 | 5.338 eV |
| ▸ | S16 | — | 0.420 | 5.403 eV |
| ▸ | S17 | — | 0.137 | 5.421 eV |
| ▸ | S18 | — | 0.025 | 5.484 eV |
| ▸ | S19 | — | 0.332 | 5.555 eV |
| ▸ | S20 | — | 0.299 | 5.616 eV |
| ▸ | S21 | — | 0.146 | 5.691 eV |
| ▸ | S22 | — | 0.088 | 5.776 eV |
| ▸ | S23 | — | 0.403 | 5.865 eV |
| ▸ | S24 | — | 0.059 | 5.952 eV |
| ▸ | S25 | — | 0.103 | 6.027 eV |
| ▸ | S26 | — | 0.162 | 6.043 eV |
| ▸ | S27 | — | 1.193 | 6.070 eV |
| ▸ | S28 | — | 0.037 | 6.160 eV |
| ▸ | S29 | — | 0.159 | 6.202 eV |
| ▸ | S30 | — | 0.412 | 6.226 eV |
| ▸ | S31 | — | 0.014 | 6.281 eV |
| ▸ | S32 | — | 0.003 | 6.319 eV |
| ▸ | S33 | — | 0.083 | 6.335 eV |
| ▸ | S34 | — | 0.003 | 6.368 eV |
| ▸ | S35 | — | 0.230 | 6.382 eV |
| ▸ | S36 | — | 0.278 | 6.440 eV |
| ▸ | S37 | — | 0.037 | 6.451 eV |
| ▸ | S38 | — | 0.243 | 6.468 eV |
| ▸ | S39 | — | 0.129 | 6.488 eV |
| ▸ | S40 | — | 0.020 | 6.506 eV |
| ▸ | S41 | — | 0.023 | 6.566 eV |
| ▸ | S42 | — | 0.008 | 6.569 eV |
| ▸ | S43 | — | 0.046 | 6.582 eV |
| ▸ | S44 | — | 0.039 | 6.616 eV |
| ▸ | S45 | — | 0.133 | 6.629 eV |
| ▸ | S46 | — | 0.426 | 6.722 eV |
| ▸ | S47 | — | 0.255 | 6.745 eV |
| ▸ | S48 | — | 0.064 | 6.768 eV |
| ▸ | S49 | — | 0.081 | 6.802 eV |
| ▸ | S50 | — | 0.011 | 6.831 eV |
| ▸ | S51 | — | 0.030 | 6.856 eV |
| ▸ | S52 | — | 0.006 | 6.889 eV |
| ▸ | S53 | — | 0.119 | 6.927 eV |
| ▸ | S54 | — | 0.050 | 6.958 eV |
| ▸ | S55 | — | 0.033 | 7.029 eV |
| ▸ | S56 | — | 0.070 | 7.037 eV |
| ▸ | S57 | — | 0.039 | 7.050 eV |
| ▸ | S58 | — | 0.042 | 7.065 eV |
| ▸ | S59 | — | 0.018 | 7.097 eV |
| ▸ | S60 | — | 0.098 | 7.138 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33463.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:51:58
Added 2026-09-14 07:52:57
Legacy ID None
System
Full Name Octacyclo[15.13.1.1^{18,26}.0^{2,7}.0^{9,31}.0^{10,15}.0^{19,24}.0^{30,32}]dotriaconta-1(31),2,4,6,8,10,12,14,16,18(32),19,21,23,25,27,29-hexadecaene
Short Name CID21082929
PubChem CID 21082929
Formula C32H18
Mass 402.5 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 |
|---|---|---|---|---|---|---|---|
| 1898 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix