TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.680 | 2.255 eV |
| ▸ | S2 | A' | 0.735 | 2.314 eV |
| ▸ | S3 | A' | 0.063 | 3.633 eV |
| ▸ | S4 | A' | 0.075 | 3.749 eV |
| ▸ | S5 | A' | 0.034 | 4.051 eV |
| ▸ | S6 | A" | 0.000 | 4.058 eV |
| ▸ | S7 | A" | 0.000 | 4.110 eV |
| ▸ | S8 | A' | 0.184 | 4.128 eV |
| ▸ | S9 | A' | 0.001 | 4.208 eV |
| ▸ | S10 | A' | 0.010 | 4.242 eV |
| ▸ | S11 | A' | 0.250 | 4.292 eV |
| ▸ | S12 | A' | 0.397 | 4.346 eV |
| ▸ | S13 | A' | 0.086 | 4.365 eV |
| ▸ | S14 | A" | 0.002 | 4.370 eV |
| ▸ | S15 | A' | 0.159 | 4.430 eV |
| ▸ | S16 | A" | 0.003 | 4.452 eV |
| ▸ | S17 | A' | 0.094 | 4.477 eV |
| ▸ | S18 | A' | 0.511 | 4.507 eV |
| ▸ | S19 | A' | 0.015 | 4.516 eV |
| ▸ | S20 | A' | 1.329 | 4.570 eV |
| ▸ | S21 | A" | 0.000 | 4.594 eV |
| ▸ | S22 | A" | 0.000 | 4.619 eV |
| ▸ | S23 | A' | 0.084 | 4.622 eV |
| ▸ | S24 | A' | 0.831 | 4.654 eV |
| ▸ | S25 | A" | 0.001 | 4.696 eV |
| ▸ | S26 | A' | 0.025 | 4.741 eV |
| ▸ | S27 | A' | 0.057 | 4.757 eV |
| ▸ | S28 | A' | 0.595 | 4.805 eV |
| ▸ | S29 | A' | 0.070 | 4.841 eV |
| ▸ | S30 | A" | 0.000 | 4.886 eV |
| ▸ | S31 | A' | 0.210 | 4.958 eV |
| ▸ | S32 | A" | 0.000 | 5.151 eV |
| ▸ | S33 | A' | 0.338 | 5.192 eV |
| ▸ | S34 | A' | 0.310 | 5.204 eV |
| ▸ | S35 | A" | 0.000 | 5.252 eV |
| ▸ | S36 | A" | 0.000 | 5.367 eV |
| ▸ | S37 | A" | 0.000 | 5.436 eV |
| ▸ | S38 | A" | 0.000 | 5.604 eV |
| ▸ | S39 | A' | 0.030 | 5.643 eV |
| ▸ | S40 | A' | 0.070 | 5.731 eV |
| ▸ | S41 | A' | 0.028 | 5.821 eV |
| ▸ | S42 | A' | 0.002 | 5.875 eV |
| ▸ | S43 | A' | 0.004 | 6.034 eV |
| ▸ | S44 | A' | 0.007 | 6.126 eV |
| ▸ | S45 | A' | 0.077 | 6.221 eV |
| ▸ | S46 | A' | 0.007 | 6.254 eV |
| ▸ | S47 | A" | 0.000 | 6.307 eV |
| ▸ | S48 | A' | 0.101 | 6.371 eV |
| ▸ | S49 | A' | 0.051 | 6.401 eV |
| ▸ | S50 | A' | 0.128 | 6.405 eV |
| ▸ | S51 | A" | 0.000 | 6.435 eV |
| ▸ | S52 | A' | 0.014 | 6.453 eV |
| ▸ | S53 | A' | 0.224 | 6.569 eV |
| ▸ | S54 | A' | 0.015 | 6.583 eV |
| ▸ | S55 | A' | 0.015 | 6.599 eV |
| ▸ | S56 | A' | 0.011 | 6.622 eV |
| ▸ | S57 | A" | 0.000 | 6.631 eV |
| ▸ | S58 | A' | 0.010 | 6.650 eV |
| ▸ | S59 | A" | 0.000 | 6.660 eV |
| ▸ | S60 | A' | 0.020 | 6.707 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -61588.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 06:51:16
Added 2026-09-15 08:17:50
Legacy ID None
System
Full Name 5,6,7,8,14,15-Hexafluoro-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
Short Name CID135833479
PubChem CID 135833479
Formula C32H12F6N8
Mass 622.5 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 |
|---|---|---|---|---|---|---|---|
| 2157 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix