TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.641 | 2.248 eV |
| ▸ | S2 | A' | 0.731 | 2.318 eV |
| ▸ | S3 | A' | 0.045 | 3.617 eV |
| ▸ | S4 | A' | 0.086 | 3.630 eV |
| ▸ | S5 | A' | 0.015 | 4.049 eV |
| ▸ | S6 | A' | 0.053 | 4.082 eV |
| ▸ | S7 | A' | 0.001 | 4.115 eV |
| ▸ | S8 | A' | 0.026 | 4.169 eV |
| ▸ | S9 | A" | 0.000 | 4.196 eV |
| ▸ | S10 | A" | 0.000 | 4.233 eV |
| ▸ | S11 | A' | 0.192 | 4.300 eV |
| ▸ | S12 | A' | 0.044 | 4.324 eV |
| ▸ | S13 | A" | 0.000 | 4.384 eV |
| ▸ | S14 | A' | 0.114 | 4.419 eV |
| ▸ | S15 | A' | 0.161 | 4.454 eV |
| ▸ | S16 | A' | 1.159 | 4.490 eV |
| ▸ | S17 | A' | 0.559 | 4.522 eV |
| ▸ | S18 | A" | 0.006 | 4.536 eV |
| ▸ | S19 | A' | 0.568 | 4.551 eV |
| ▸ | S20 | A" | 0.000 | 4.574 eV |
| ▸ | S21 | A' | 0.264 | 4.590 eV |
| ▸ | S22 | A' | 0.502 | 4.614 eV |
| ▸ | S23 | A' | 0.417 | 4.653 eV |
| ▸ | S24 | A" | 0.001 | 4.663 eV |
| ▸ | S25 | A' | 0.050 | 4.708 eV |
| ▸ | S26 | A" | 0.000 | 4.715 eV |
| ▸ | S27 | A' | 0.734 | 4.731 eV |
| ▸ | S28 | A" | 0.000 | 4.826 eV |
| ▸ | S29 | A' | 0.126 | 4.850 eV |
| ▸ | S30 | A' | 0.192 | 4.871 eV |
| ▸ | S31 | A' | 0.066 | 4.982 eV |
| ▸ | S32 | A" | 0.000 | 5.152 eV |
| ▸ | S33 | A" | 0.000 | 5.269 eV |
| ▸ | S34 | A' | 0.276 | 5.274 eV |
| ▸ | S35 | A' | 0.409 | 5.306 eV |
| ▸ | S36 | A" | 0.000 | 5.409 eV |
| ▸ | S37 | A" | 0.000 | 5.430 eV |
| ▸ | S38 | A' | 0.003 | 5.626 eV |
| ▸ | S39 | A' | 0.042 | 5.712 eV |
| ▸ | S40 | A' | 0.036 | 5.739 eV |
| ▸ | S41 | A' | 0.014 | 5.794 eV |
| ▸ | S42 | A' | 0.001 | 6.022 eV |
| ▸ | S43 | A' | 0.010 | 6.113 eV |
| ▸ | S44 | A' | 0.092 | 6.200 eV |
| ▸ | S45 | A" | 0.000 | 6.248 eV |
| ▸ | S46 | A' | 0.004 | 6.271 eV |
| ▸ | S47 | A' | 0.005 | 6.312 eV |
| ▸ | S48 | A' | 0.226 | 6.408 eV |
| ▸ | S49 | A' | 0.293 | 6.421 eV |
| ▸ | S50 | A' | 0.053 | 6.440 eV |
| ▸ | S51 | A' | 0.009 | 6.551 eV |
| ▸ | S52 | A' | 0.154 | 6.567 eV |
| ▸ | S53 | A' | 0.015 | 6.602 eV |
| ▸ | S54 | A' | 0.006 | 6.631 eV |
| ▸ | S55 | A" | 0.000 | 6.638 eV |
| ▸ | S56 | A' | 0.022 | 6.675 eV |
| ▸ | S57 | A" | 0.000 | 6.682 eV |
| ▸ | S58 | A' | 0.024 | 6.688 eV |
| ▸ | S59 | A" | 0.000 | 6.709 eV |
| ▸ | S60 | A' | 0.014 | 6.730 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56187.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:47:27
Added 2026-09-15 08:19:55
Legacy ID None
System
Full Name 6,15,25,33-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 CID136423909
PubChem CID 136423909
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 |
|---|---|---|---|---|---|---|---|
| 2159 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix