TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.554 | 2.275 eV |
| ▸ | S2 | — | 0.442 | 2.379 eV |
| ▸ | S3 | — | 0.027 | 3.627 eV |
| ▸ | S4 | — | 0.128 | 3.817 eV |
| ▸ | S5 | — | 0.054 | 3.909 eV |
| ▸ | S6 | — | 0.008 | 4.018 eV |
| ▸ | S7 | — | 0.045 | 4.148 eV |
| ▸ | S8 | — | 0.020 | 4.230 eV |
| ▸ | S9 | — | 0.201 | 4.330 eV |
| ▸ | S10 | — | 0.044 | 4.360 eV |
| ▸ | S11 | — | 0.523 | 4.438 eV |
| ▸ | S12 | — | 0.045 | 4.494 eV |
| ▸ | S13 | — | 0.593 | 4.577 eV |
| ▸ | S14 | — | 0.064 | 4.584 eV |
| ▸ | S15 | — | 0.004 | 4.593 eV |
| ▸ | S16 | — | 0.002 | 4.645 eV |
| ▸ | S17 | — | 0.055 | 4.669 eV |
| ▸ | S18 | — | 0.075 | 4.673 eV |
| ▸ | S19 | — | 0.449 | 4.760 eV |
| ▸ | S20 | — | 0.183 | 4.764 eV |
| ▸ | S21 | — | 0.166 | 4.888 eV |
| ▸ | S22 | — | 0.027 | 4.961 eV |
| ▸ | S23 | — | 0.189 | 5.019 eV |
| ▸ | S24 | — | 0.148 | 5.046 eV |
| ▸ | S25 | — | 0.011 | 5.103 eV |
| ▸ | S26 | — | 0.120 | 5.123 eV |
| ▸ | S27 | — | 0.045 | 5.126 eV |
| ▸ | S28 | — | 0.002 | 5.224 eV |
| ▸ | S29 | — | 0.005 | 5.238 eV |
| ▸ | S30 | — | 0.010 | 5.240 eV |
| ▸ | S31 | — | 0.032 | 5.254 eV |
| ▸ | S32 | — | 0.078 | 5.266 eV |
| ▸ | S33 | — | 0.058 | 5.326 eV |
| ▸ | S34 | — | 0.001 | 5.348 eV |
| ▸ | S35 | — | 0.000 | 5.356 eV |
| ▸ | S36 | — | 0.011 | 5.358 eV |
| ▸ | S37 | — | 0.103 | 5.378 eV |
| ▸ | S38 | — | 0.120 | 5.405 eV |
| ▸ | S39 | — | 0.056 | 5.498 eV |
| ▸ | S40 | — | 0.105 | 5.569 eV |
| ▸ | S41 | — | 0.373 | 5.584 eV |
| ▸ | S42 | — | 0.010 | 5.597 eV |
| ▸ | S43 | — | 0.283 | 5.603 eV |
| ▸ | S44 | — | 0.019 | 5.634 eV |
| ▸ | S45 | — | 0.128 | 5.638 eV |
| ▸ | S46 | — | 0.047 | 5.659 eV |
| ▸ | S47 | — | 0.137 | 5.757 eV |
| ▸ | S48 | — | 0.041 | 5.882 eV |
| ▸ | S49 | — | 0.061 | 5.889 eV |
| ▸ | S50 | — | 0.111 | 5.927 eV |
| ▸ | S51 | — | 0.065 | 5.982 eV |
| ▸ | S52 | — | 0.046 | 6.010 eV |
| ▸ | S53 | — | 0.012 | 6.146 eV |
| ▸ | S54 | — | 0.016 | 6.156 eV |
| ▸ | S55 | — | 0.296 | 6.231 eV |
| ▸ | S56 | — | 0.012 | 6.266 eV |
| ▸ | S57 | — | 0.045 | 6.292 eV |
| ▸ | S58 | — | 0.015 | 6.327 eV |
| ▸ | S59 | — | 0.002 | 6.373 eV |
| ▸ | S60 | — | 0.046 | 6.401 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58295.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:48:42
Added 2026-09-15 07:36:51
Legacy ID None
System
Full Name 6,16,24-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.1^{3,10}.1^{12,19}.0^{4,9}.0^{13,18}.0^{22,27}]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene
Short Name CID100986557
PubChem CID 100986557
Formula C24H11I3N6
Mass 764.1 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2113 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix