TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.543 | 2.274 eV |
| ▸ | S2 | — | 0.447 | 2.383 eV |
| ▸ | S3 | — | 0.050 | 3.626 eV |
| ▸ | S4 | — | 0.115 | 3.821 eV |
| ▸ | S5 | — | 0.027 | 3.927 eV |
| ▸ | S6 | — | 0.026 | 4.035 eV |
| ▸ | S7 | — | 0.098 | 4.148 eV |
| ▸ | S8 | — | 0.063 | 4.213 eV |
| ▸ | S9 | — | 0.022 | 4.322 eV |
| ▸ | S10 | — | 0.129 | 4.356 eV |
| ▸ | S11 | — | 0.375 | 4.442 eV |
| ▸ | S12 | — | 0.030 | 4.509 eV |
| ▸ | S13 | — | 0.596 | 4.565 eV |
| ▸ | S14 | — | 0.004 | 4.591 eV |
| ▸ | S15 | — | 0.002 | 4.594 eV |
| ▸ | S16 | — | 0.180 | 4.641 eV |
| ▸ | S17 | — | 0.140 | 4.647 eV |
| ▸ | S18 | — | 0.087 | 4.674 eV |
| ▸ | S19 | — | 0.300 | 4.747 eV |
| ▸ | S20 | — | 0.315 | 4.791 eV |
| ▸ | S21 | — | 0.220 | 4.873 eV |
| ▸ | S22 | — | 0.208 | 4.919 eV |
| ▸ | S23 | — | 0.014 | 5.036 eV |
| ▸ | S24 | — | 0.207 | 5.061 eV |
| ▸ | S25 | — | 0.009 | 5.072 eV |
| ▸ | S26 | — | 0.001 | 5.129 eV |
| ▸ | S27 | — | 0.001 | 5.134 eV |
| ▸ | S28 | — | 0.001 | 5.225 eV |
| ▸ | S29 | — | 0.001 | 5.237 eV |
| ▸ | S30 | — | 0.000 | 5.247 eV |
| ▸ | S31 | — | 0.006 | 5.256 eV |
| ▸ | S32 | — | 0.019 | 5.285 eV |
| ▸ | S33 | — | 0.038 | 5.330 eV |
| ▸ | S34 | — | 0.001 | 5.349 eV |
| ▸ | S35 | — | 0.000 | 5.356 eV |
| ▸ | S36 | — | 0.004 | 5.361 eV |
| ▸ | S37 | — | 0.099 | 5.407 eV |
| ▸ | S38 | — | 0.257 | 5.417 eV |
| ▸ | S39 | — | 0.041 | 5.497 eV |
| ▸ | S40 | — | 0.261 | 5.569 eV |
| ▸ | S41 | — | 0.188 | 5.585 eV |
| ▸ | S42 | — | 0.036 | 5.607 eV |
| ▸ | S43 | — | 0.086 | 5.612 eV |
| ▸ | S44 | — | 0.183 | 5.640 eV |
| ▸ | S45 | — | 0.034 | 5.673 eV |
| ▸ | S46 | — | 0.251 | 5.693 eV |
| ▸ | S47 | — | 0.029 | 5.759 eV |
| ▸ | S48 | — | 0.199 | 5.844 eV |
| ▸ | S49 | — | 0.005 | 5.870 eV |
| ▸ | S50 | — | 0.147 | 5.928 eV |
| ▸ | S51 | — | 0.088 | 5.982 eV |
| ▸ | S52 | — | 0.006 | 6.016 eV |
| ▸ | S53 | — | 0.096 | 6.136 eV |
| ▸ | S54 | — | 0.029 | 6.153 eV |
| ▸ | S55 | — | 0.136 | 6.241 eV |
| ▸ | S56 | — | 0.023 | 6.272 eV |
| ▸ | S57 | — | 0.060 | 6.314 eV |
| ▸ | S58 | — | 0.031 | 6.331 eV |
| ▸ | S59 | — | 0.006 | 6.341 eV |
| ▸ | S60 | — | 0.052 | 6.399 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58295.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:39:16
Added 2026-09-15 07:36:12
Legacy ID None
System
Full Name 6,15,24-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 CID100986556
PubChem CID 100986556
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 |
|---|---|---|---|---|---|---|---|
| 2112 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix