TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.465 | 2.251 eV |
| ▸ | S2 | — | 0.398 | 2.368 eV |
| ▸ | S3 | — | 0.013 | 3.709 eV |
| ▸ | S4 | — | 0.134 | 3.813 eV |
| ▸ | S5 | — | 0.089 | 3.931 eV |
| ▸ | S6 | — | 0.057 | 4.042 eV |
| ▸ | S7 | — | 0.022 | 4.152 eV |
| ▸ | S8 | — | 0.054 | 4.179 eV |
| ▸ | S9 | — | 0.057 | 4.236 eV |
| ▸ | S10 | — | 0.057 | 4.263 eV |
| ▸ | S11 | — | 0.010 | 4.294 eV |
| ▸ | S12 | — | 0.004 | 4.375 eV |
| ▸ | S13 | — | 0.009 | 4.381 eV |
| ▸ | S14 | — | 0.003 | 4.423 eV |
| ▸ | S15 | — | 0.014 | 4.444 eV |
| ▸ | S16 | — | 0.005 | 4.483 eV |
| ▸ | S17 | — | 0.002 | 4.504 eV |
| ▸ | S18 | — | 0.014 | 4.525 eV |
| ▸ | S19 | — | 0.062 | 4.592 eV |
| ▸ | S20 | — | 0.023 | 4.620 eV |
| ▸ | S21 | — | 0.094 | 4.694 eV |
| ▸ | S22 | — | 0.037 | 4.747 eV |
| ▸ | S23 | — | 0.011 | 4.772 eV |
| ▸ | S24 | — | 0.424 | 4.874 eV |
| ▸ | S25 | — | 0.346 | 4.897 eV |
| ▸ | S26 | — | 0.416 | 4.928 eV |
| ▸ | S27 | — | 0.207 | 4.941 eV |
| ▸ | S28 | — | 0.068 | 5.051 eV |
| ▸ | S29 | — | 0.006 | 5.060 eV |
| ▸ | S30 | — | 0.091 | 5.078 eV |
| ▸ | S31 | — | 0.006 | 5.104 eV |
| ▸ | S32 | — | 0.076 | 5.133 eV |
| ▸ | S33 | — | 0.000 | 5.157 eV |
| ▸ | S34 | — | 0.000 | 5.173 eV |
| ▸ | S35 | — | 0.010 | 5.211 eV |
| ▸ | S36 | — | 0.001 | 5.247 eV |
| ▸ | S37 | — | 0.029 | 5.272 eV |
| ▸ | S38 | — | 0.008 | 5.295 eV |
| ▸ | S39 | — | 0.007 | 5.313 eV |
| ▸ | S40 | — | 0.068 | 5.399 eV |
| ▸ | S41 | — | 0.302 | 5.460 eV |
| ▸ | S42 | — | 0.046 | 5.533 eV |
| ▸ | S43 | — | 0.026 | 5.618 eV |
| ▸ | S44 | — | 0.030 | 5.638 eV |
| ▸ | S45 | — | 0.006 | 5.677 eV |
| ▸ | S46 | — | 0.112 | 5.733 eV |
| ▸ | S47 | — | 0.093 | 5.748 eV |
| ▸ | S48 | — | 0.116 | 5.789 eV |
| ▸ | S49 | — | 0.078 | 5.803 eV |
| ▸ | S50 | — | 0.172 | 5.873 eV |
| ▸ | S51 | — | 0.174 | 5.895 eV |
| ▸ | S52 | — | 0.387 | 5.922 eV |
| ▸ | S53 | — | 0.074 | 5.953 eV |
| ▸ | S54 | — | 0.193 | 6.014 eV |
| ▸ | S55 | — | 0.011 | 6.070 eV |
| ▸ | S56 | — | 0.108 | 6.079 eV |
| ▸ | S57 | — | 0.013 | 6.132 eV |
| ▸ | S58 | — | 0.121 | 6.145 eV |
| ▸ | S59 | — | 0.257 | 6.169 eV |
| ▸ | S60 | — | 0.011 | 6.196 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58295.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:50:56
Added 2026-09-15 07:38:09
Legacy ID None
System
Full Name 5,14,23-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 CID101027957
PubChem CID 101027957
Formula C24H11I3N6
Mass 764.1 u
Point Group C1
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2115 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix