TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.429 | 3.391 eV |
| ▸ | S2 | B | 0.005 | 3.420 eV |
| ▸ | S3 | A | 0.000 | 3.891 eV |
| ▸ | S4 | B | 0.002 | 4.244 eV |
| ▸ | S5 | A | 0.004 | 4.265 eV |
| ▸ | S6 | B | 0.854 | 4.265 eV |
| ▸ | S7 | B | 0.157 | 4.463 eV |
| ▸ | S8 | A | 1.494 | 4.563 eV |
| ▸ | S9 | B | 0.092 | 4.620 eV |
| ▸ | S10 | A | 0.789 | 4.737 eV |
| ▸ | S11 | A | 0.124 | 4.818 eV |
| ▸ | S12 | B | 0.032 | 4.859 eV |
| ▸ | S13 | A | 0.022 | 4.919 eV |
| ▸ | S14 | B | 0.080 | 4.934 eV |
| ▸ | S15 | A | 0.005 | 5.057 eV |
| ▸ | S16 | A | 0.000 | 5.113 eV |
| ▸ | S17 | B | 0.041 | 5.136 eV |
| ▸ | S18 | B | 0.010 | 5.295 eV |
| ▸ | S19 | B | 0.125 | 5.328 eV |
| ▸ | S20 | B | 0.022 | 5.349 eV |
| ▸ | S21 | B | 0.018 | 5.423 eV |
| ▸ | S22 | B | 0.054 | 5.470 eV |
| ▸ | S23 | A | 0.028 | 5.568 eV |
| ▸ | S24 | A | 0.000 | 5.599 eV |
| ▸ | S25 | A | 0.003 | 5.624 eV |
| ▸ | S26 | B | 0.066 | 5.657 eV |
| ▸ | S27 | B | 0.067 | 5.687 eV |
| ▸ | S28 | A | 0.081 | 5.717 eV |
| ▸ | S29 | B | 0.402 | 5.735 eV |
| ▸ | S30 | A | 0.002 | 5.796 eV |
| ▸ | S31 | B | 0.045 | 5.847 eV |
| ▸ | S32 | B | 0.014 | 5.941 eV |
| ▸ | S33 | A | 0.261 | 5.949 eV |
| ▸ | S34 | A | 1.901 | 5.953 eV |
| ▸ | S35 | B | 0.082 | 5.989 eV |
| ▸ | S36 | A | 0.063 | 6.091 eV |
| ▸ | S37 | A | 0.011 | 6.102 eV |
| ▸ | S38 | B | 0.007 | 6.184 eV |
| ▸ | S39 | A | 0.008 | 6.215 eV |
| ▸ | S40 | B | 0.029 | 6.233 eV |
| ▸ | S41 | B | 0.029 | 6.271 eV |
| ▸ | S42 | A | 0.009 | 6.277 eV |
| ▸ | S43 | A | 0.033 | 6.299 eV |
| ▸ | S44 | B | 0.003 | 6.345 eV |
| ▸ | S45 | A | 0.043 | 6.357 eV |
| ▸ | S46 | A | 0.014 | 6.372 eV |
| ▸ | S47 | A | 0.216 | 6.437 eV |
| ▸ | S48 | A | 0.003 | 6.451 eV |
| ▸ | S49 | B | 0.000 | 6.501 eV |
| ▸ | S50 | B | 0.006 | 6.567 eV |
| ▸ | S51 | A | 0.032 | 6.581 eV |
| ▸ | S52 | B | 0.049 | 6.608 eV |
| ▸ | S53 | B | 0.000 | 6.642 eV |
| ▸ | S54 | A | 0.052 | 6.666 eV |
| ▸ | S55 | B | 0.008 | 6.694 eV |
| ▸ | S56 | A | 0.046 | 6.711 eV |
| ▸ | S57 | B | 0.258 | 6.723 eV |
| ▸ | S58 | A | 0.040 | 6.739 eV |
| ▸ | S59 | B | 0.174 | 6.760 eV |
| ▸ | S60 | A | 0.016 | 6.804 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57997.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:41:54
Added 2026-09-15 07:43:29
Legacy ID None
System
Full Name 3,4,5,11,12,13-Hexafluoroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
Short Name CID102131291
PubChem CID 102131291
Formula C40H14F6
Mass 608.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2121 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix