TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.680 | 2.214 eV |
| ▸ | S2 | A' | 0.784 | 2.273 eV |
| ▸ | S3 | A' | 0.127 | 3.730 eV |
| ▸ | S4 | A' | 0.126 | 3.788 eV |
| ▸ | S5 | A' | 0.000 | 3.982 eV |
| ▸ | S6 | A" | 0.000 | 4.044 eV |
| ▸ | S7 | A" | 0.000 | 4.094 eV |
| ▸ | S8 | A' | 0.299 | 4.112 eV |
| ▸ | S9 | A' | 0.190 | 4.179 eV |
| ▸ | S10 | A' | 0.000 | 4.264 eV |
| ▸ | S11 | A' | 0.015 | 4.294 eV |
| ▸ | S12 | A" | 0.000 | 4.322 eV |
| ▸ | S13 | A' | 0.128 | 4.332 eV |
| ▸ | S14 | A' | 0.219 | 4.373 eV |
| ▸ | S15 | A' | 0.341 | 4.394 eV |
| ▸ | S16 | A" | 0.006 | 4.445 eV |
| ▸ | S17 | A' | 0.002 | 4.448 eV |
| ▸ | S18 | A' | 0.003 | 4.473 eV |
| ▸ | S19 | A' | 0.247 | 4.508 eV |
| ▸ | S20 | A" | 0.001 | 4.541 eV |
| ▸ | S21 | A' | 1.041 | 4.543 eV |
| ▸ | S22 | A" | 0.000 | 4.602 eV |
| ▸ | S23 | A" | 0.000 | 4.610 eV |
| ▸ | S24 | A' | 0.039 | 4.624 eV |
| ▸ | S25 | A' | 0.195 | 4.637 eV |
| ▸ | S26 | A' | 1.109 | 4.688 eV |
| ▸ | S27 | A' | 0.107 | 4.756 eV |
| ▸ | S28 | A' | 0.247 | 4.810 eV |
| ▸ | S29 | A" | 0.000 | 4.860 eV |
| ▸ | S30 | A' | 0.356 | 4.902 eV |
| ▸ | S31 | A' | 0.002 | 4.934 eV |
| ▸ | S32 | A' | 0.720 | 5.065 eV |
| ▸ | S33 | A" | 0.000 | 5.083 eV |
| ▸ | S34 | A' | 0.268 | 5.135 eV |
| ▸ | S35 | A" | 0.000 | 5.233 eV |
| ▸ | S36 | A" | 0.000 | 5.297 eV |
| ▸ | S37 | A" | 0.000 | 5.320 eV |
| ▸ | S38 | A' | 0.000 | 5.649 eV |
| ▸ | S39 | A' | 0.047 | 5.702 eV |
| ▸ | S40 | A' | 0.008 | 5.778 eV |
| ▸ | S41 | A' | 0.003 | 5.950 eV |
| ▸ | S42 | A' | 0.000 | 5.991 eV |
| ▸ | S43 | A' | 0.001 | 6.104 eV |
| ▸ | S44 | A' | 0.000 | 6.209 eV |
| ▸ | S45 | A" | 0.000 | 6.262 eV |
| ▸ | S46 | A' | 0.060 | 6.265 eV |
| ▸ | S47 | A' | 0.041 | 6.288 eV |
| ▸ | S48 | A' | 0.131 | 6.361 eV |
| ▸ | S49 | A' | 0.006 | 6.389 eV |
| ▸ | S50 | A' | 0.005 | 6.439 eV |
| ▸ | S51 | A' | 0.011 | 6.534 eV |
| ▸ | S52 | A' | 0.222 | 6.569 eV |
| ▸ | S53 | A' | 0.013 | 6.607 eV |
| ▸ | S54 | A' | 0.001 | 6.616 eV |
| ▸ | S55 | A' | 0.002 | 6.620 eV |
| ▸ | S56 | A" | 0.000 | 6.627 eV |
| ▸ | S57 | A' | 0.319 | 6.706 eV |
| ▸ | S58 | A" | 0.002 | 6.710 eV |
| ▸ | S59 | A' | 0.386 | 6.712 eV |
| ▸ | S60 | A" | 0.000 | 6.761 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56186.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:09:42
Added 2026-09-15 08:21:48
Legacy ID None
System
Full Name 5,14,26,32-Tetrafluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
Short Name CID136423913
PubChem CID 136423913
Formula C32H14F4N8
Mass 586.5 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2161 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix