TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.641 | 2.249 eV |
| ▸ | S2 | Bu | 0.733 | 2.316 eV |
| ▸ | S3 | Ag | 0.000 | 3.619 eV |
| ▸ | S4 | Bu | 0.131 | 3.624 eV |
| ▸ | S5 | Ag | 0.000 | 4.026 eV |
| ▸ | S6 | Bu | 0.072 | 4.072 eV |
| ▸ | S7 | Ag | 0.000 | 4.118 eV |
| ▸ | S8 | Bg | 0.000 | 4.198 eV |
| ▸ | S9 | Ag | 0.000 | 4.211 eV |
| ▸ | S10 | Bg | 0.000 | 4.233 eV |
| ▸ | S11 | Ag | 0.000 | 4.321 eV |
| ▸ | S12 | Bu | 0.037 | 4.328 eV |
| ▸ | S13 | Au | 0.000 | 4.386 eV |
| ▸ | S14 | Bu | 0.299 | 4.418 eV |
| ▸ | S15 | Ag | 0.000 | 4.451 eV |
| ▸ | S16 | Ag | 0.000 | 4.503 eV |
| ▸ | S17 | Bu | 1.833 | 4.512 eV |
| ▸ | S18 | Bu | 0.970 | 4.524 eV |
| ▸ | S19 | Au | 0.006 | 4.537 eV |
| ▸ | S20 | Ag | 0.000 | 4.565 eV |
| ▸ | S21 | Bg | 0.000 | 4.572 eV |
| ▸ | S22 | Bu | 0.574 | 4.603 eV |
| ▸ | S23 | Au | 0.001 | 4.661 eV |
| ▸ | S24 | Bu | 0.529 | 4.678 eV |
| ▸ | S25 | Au | 0.000 | 4.711 eV |
| ▸ | S26 | Ag | 0.000 | 4.715 eV |
| ▸ | S27 | Bu | 0.650 | 4.742 eV |
| ▸ | S28 | Ag | 0.000 | 4.815 eV |
| ▸ | S29 | Bg | 0.000 | 4.824 eV |
| ▸ | S30 | Bu | 0.261 | 4.889 eV |
| ▸ | S31 | Ag | 0.000 | 4.974 eV |
| ▸ | S32 | Au | 0.000 | 5.155 eV |
| ▸ | S33 | Bu | 0.340 | 5.270 eV |
| ▸ | S34 | Au | 0.000 | 5.270 eV |
| ▸ | S35 | Bu | 0.355 | 5.305 eV |
| ▸ | S36 | Bg | 0.000 | 5.401 eV |
| ▸ | S37 | Bg | 0.000 | 5.428 eV |
| ▸ | S38 | Ag | 0.000 | 5.631 eV |
| ▸ | S39 | Bu | 0.075 | 5.715 eV |
| ▸ | S40 | Ag | 0.000 | 5.733 eV |
| ▸ | S41 | Bu | 0.014 | 5.799 eV |
| ▸ | S42 | Ag | 0.000 | 6.026 eV |
| ▸ | S43 | Ag | 0.000 | 6.125 eV |
| ▸ | S44 | Bu | 0.110 | 6.194 eV |
| ▸ | S45 | Au | 0.000 | 6.248 eV |
| ▸ | S46 | Ag | 0.000 | 6.269 eV |
| ▸ | S47 | Ag | 0.000 | 6.297 eV |
| ▸ | S48 | Bu | 0.277 | 6.414 eV |
| ▸ | S49 | Bu | 0.360 | 6.419 eV |
| ▸ | S50 | Ag | 0.000 | 6.430 eV |
| ▸ | S51 | Ag | 0.000 | 6.553 eV |
| ▸ | S52 | Bu | 0.119 | 6.578 eV |
| ▸ | S53 | Ag | 0.000 | 6.596 eV |
| ▸ | S54 | Bg | 0.000 | 6.638 eV |
| ▸ | S55 | Ag | 0.000 | 6.644 eV |
| ▸ | S56 | Ag | 0.000 | 6.659 eV |
| ▸ | S57 | Au | 0.000 | 6.683 eV |
| ▸ | S58 | Bu | 0.080 | 6.702 eV |
| ▸ | S59 | Bg | 0.000 | 6.710 eV |
| ▸ | S60 | Bu | 0.192 | 6.722 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56187.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:27:12
Added 2026-09-15 08:11:24
Legacy ID None
System
Full Name 6,15,24,33-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 CID135510280
PubChem CID 135510280
Formula C32H14F4N8
Mass 586.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2150 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix