TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.679 | 2.214 eV |
| ▸ | S2 | A' | 0.784 | 2.272 eV |
| ▸ | S3 | A' | 0.133 | 3.729 eV |
| ▸ | S4 | A' | 0.119 | 3.788 eV |
| ▸ | S5 | A' | 0.000 | 3.982 eV |
| ▸ | S6 | A" | 0.000 | 4.040 eV |
| ▸ | S7 | A" | 0.000 | 4.085 eV |
| ▸ | S8 | A' | 0.302 | 4.111 eV |
| ▸ | S9 | A' | 0.186 | 4.178 eV |
| ▸ | S10 | A' | 0.001 | 4.260 eV |
| ▸ | S11 | A' | 0.038 | 4.297 eV |
| ▸ | S12 | A' | 0.096 | 4.315 eV |
| ▸ | S13 | A" | 0.000 | 4.336 eV |
| ▸ | S14 | A' | 0.408 | 4.375 eV |
| ▸ | S15 | A' | 0.088 | 4.393 eV |
| ▸ | S16 | A' | 0.001 | 4.440 eV |
| ▸ | S17 | A" | 0.006 | 4.461 eV |
| ▸ | S18 | A' | 0.113 | 4.476 eV |
| ▸ | S19 | A' | 0.037 | 4.519 eV |
| ▸ | S20 | A" | 0.000 | 4.536 eV |
| ▸ | S21 | A' | 1.223 | 4.539 eV |
| ▸ | S22 | A" | 0.000 | 4.591 eV |
| ▸ | S23 | A" | 0.000 | 4.604 eV |
| ▸ | S24 | A' | 0.165 | 4.615 eV |
| ▸ | S25 | A' | 0.119 | 4.638 eV |
| ▸ | S26 | A' | 1.078 | 4.693 eV |
| ▸ | S27 | A' | 0.125 | 4.758 eV |
| ▸ | S28 | A' | 0.220 | 4.810 eV |
| ▸ | S29 | A" | 0.000 | 4.860 eV |
| ▸ | S30 | A' | 0.246 | 4.899 eV |
| ▸ | S31 | A' | 0.119 | 4.939 eV |
| ▸ | S32 | A' | 0.705 | 5.067 eV |
| ▸ | S33 | A" | 0.000 | 5.083 eV |
| ▸ | S34 | A' | 0.255 | 5.137 eV |
| ▸ | S35 | A" | 0.000 | 5.232 eV |
| ▸ | S36 | A" | 0.000 | 5.303 eV |
| ▸ | S37 | A" | 0.000 | 5.320 eV |
| ▸ | S38 | A' | 0.000 | 5.649 eV |
| ▸ | S39 | A' | 0.050 | 5.704 eV |
| ▸ | S40 | A' | 0.003 | 5.773 eV |
| ▸ | S41 | A' | 0.004 | 5.951 eV |
| ▸ | S42 | A' | 0.001 | 5.993 eV |
| ▸ | S43 | A' | 0.001 | 6.103 eV |
| ▸ | S44 | A' | 0.004 | 6.208 eV |
| ▸ | S45 | A" | 0.000 | 6.261 eV |
| ▸ | S46 | A' | 0.056 | 6.276 eV |
| ▸ | S47 | A' | 0.043 | 6.279 eV |
| ▸ | S48 | A' | 0.125 | 6.355 eV |
| ▸ | S49 | A' | 0.011 | 6.393 eV |
| ▸ | S50 | A' | 0.005 | 6.441 eV |
| ▸ | S51 | A' | 0.018 | 6.536 eV |
| ▸ | S52 | A' | 0.207 | 6.570 eV |
| ▸ | S53 | A' | 0.016 | 6.601 eV |
| ▸ | S54 | A' | 0.006 | 6.612 eV |
| ▸ | S55 | A' | 0.009 | 6.617 eV |
| ▸ | S56 | A" | 0.000 | 6.631 eV |
| ▸ | S57 | A' | 0.089 | 6.702 eV |
| ▸ | S58 | A" | 0.002 | 6.705 eV |
| ▸ | S59 | A' | 0.620 | 6.714 eV |
| ▸ | S60 | A" | 0.000 | 6.729 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56186.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 03:17:12
Added 2026-09-15 08:22:45
Legacy ID None
System
Full Name 5,14,26,35-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 CID137286279
PubChem CID 137286279
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 |
|---|---|---|---|---|---|---|---|
| 2162 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix