TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.041 | 3.401 eV |
| ▸ | S2 | B3 | 0.369 | 3.459 eV |
| ▸ | S3 | A | 0.000 | 3.800 eV |
| ▸ | S4 | B1 | 0.000 | 4.219 eV |
| ▸ | S5 | B2 | 1.021 | 4.357 eV |
| ▸ | S6 | A | 0.000 | 4.375 eV |
| ▸ | S7 | B1 | 0.014 | 4.387 eV |
| ▸ | S8 | B3 | 2.258 | 4.561 eV |
| ▸ | S9 | B1 | 0.064 | 4.584 eV |
| ▸ | S10 | A | 0.000 | 4.717 eV |
| ▸ | S11 | B3 | 0.109 | 4.728 eV |
| ▸ | S12 | B1 | 0.007 | 4.910 eV |
| ▸ | S13 | A | 0.000 | 4.937 eV |
| ▸ | S14 | B2 | 0.094 | 4.971 eV |
| ▸ | S15 | B2 | 0.059 | 5.086 eV |
| ▸ | S16 | A | 0.000 | 5.098 eV |
| ▸ | S17 | B3 | 0.002 | 5.128 eV |
| ▸ | S18 | B1 | 0.005 | 5.205 eV |
| ▸ | S19 | B1 | 0.022 | 5.306 eV |
| ▸ | S20 | B3 | 0.048 | 5.369 eV |
| ▸ | S21 | B2 | 0.003 | 5.389 eV |
| ▸ | S22 | B1 | 0.096 | 5.466 eV |
| ▸ | S23 | B1 | 0.046 | 5.526 eV |
| ▸ | S24 | A | 0.000 | 5.649 eV |
| ▸ | S25 | B3 | 0.397 | 5.652 eV |
| ▸ | S26 | B2 | 0.235 | 5.677 eV |
| ▸ | S27 | A | 0.000 | 5.689 eV |
| ▸ | S28 | B1 | 0.024 | 5.690 eV |
| ▸ | S29 | B3 | 0.228 | 5.803 eV |
| ▸ | S30 | A | 0.000 | 5.827 eV |
| ▸ | S31 | B2 | 0.135 | 5.846 eV |
| ▸ | S32 | B1 | 0.016 | 5.858 eV |
| ▸ | S33 | B2 | 0.330 | 5.884 eV |
| ▸ | S34 | B1 | 0.004 | 5.964 eV |
| ▸ | S35 | B3 | 1.734 | 6.025 eV |
| ▸ | S36 | B3 | 0.016 | 6.053 eV |
| ▸ | S37 | A | 0.000 | 6.098 eV |
| ▸ | S38 | B2 | 0.034 | 6.138 eV |
| ▸ | S39 | A | 0.000 | 6.228 eV |
| ▸ | S40 | B2 | 0.074 | 6.232 eV |
| ▸ | S41 | B1 | 0.001 | 6.323 eV |
| ▸ | S42 | B3 | 0.054 | 6.328 eV |
| ▸ | S43 | A | 0.000 | 6.363 eV |
| ▸ | S44 | B2 | 0.005 | 6.387 eV |
| ▸ | S45 | B3 | 0.260 | 6.434 eV |
| ▸ | S46 | A | 0.000 | 6.444 eV |
| ▸ | S47 | B3 | 0.008 | 6.534 eV |
| ▸ | S48 | B2 | 0.042 | 6.552 eV |
| ▸ | S49 | B2 | 0.000 | 6.614 eV |
| ▸ | S50 | B3 | 0.001 | 6.619 eV |
| ▸ | S51 | B1 | 0.002 | 6.653 eV |
| ▸ | S52 | A | 0.000 | 6.677 eV |
| ▸ | S53 | B2 | 0.193 | 6.679 eV |
| ▸ | S54 | B3 | 0.357 | 6.707 eV |
| ▸ | S55 | B2 | 0.037 | 6.764 eV |
| ▸ | S56 | A | 0.000 | 6.777 eV |
| ▸ | S57 | B3 | 0.124 | 6.812 eV |
| ▸ | S58 | B2 | 0.256 | 6.826 eV |
| ▸ | S59 | A | 0.000 | 6.851 eV |
| ▸ | S60 | B2 | 0.113 | 6.861 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -52596.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:15:20
Added 2026-09-15 07:49:10
Legacy ID None
System
Full Name 4,12,21,29-Tetrafluoroundecacyclo[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(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene
Short Name CID102523948
PubChem CID 102523948
Formula C40H16F4
Mass 572.6 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 2127 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix