TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.398 | 2.259 eV |
| ▸ | S2 | — | 0.435 | 2.360 eV |
| ▸ | S3 | — | 0.039 | 3.688 eV |
| ▸ | S4 | — | 0.068 | 3.810 eV |
| ▸ | S5 | — | 0.118 | 3.966 eV |
| ▸ | S6 | — | 0.081 | 4.040 eV |
| ▸ | S7 | — | 0.017 | 4.146 eV |
| ▸ | S8 | — | 0.018 | 4.157 eV |
| ▸ | S9 | — | 0.048 | 4.185 eV |
| ▸ | S10 | — | 0.116 | 4.255 eV |
| ▸ | S11 | — | 0.008 | 4.266 eV |
| ▸ | S12 | — | 0.018 | 4.364 eV |
| ▸ | S13 | — | 0.006 | 4.391 eV |
| ▸ | S14 | — | 0.002 | 4.408 eV |
| ▸ | S15 | — | 0.002 | 4.473 eV |
| ▸ | S16 | — | 0.003 | 4.530 eV |
| ▸ | S17 | — | 0.001 | 4.539 eV |
| ▸ | S18 | — | 0.032 | 4.565 eV |
| ▸ | S19 | — | 0.008 | 4.606 eV |
| ▸ | S20 | — | 0.024 | 4.615 eV |
| ▸ | S21 | — | 0.193 | 4.641 eV |
| ▸ | S22 | — | 0.040 | 4.716 eV |
| ▸ | S23 | — | 0.059 | 4.749 eV |
| ▸ | S24 | — | 0.350 | 4.848 eV |
| ▸ | S25 | — | 0.002 | 4.887 eV |
| ▸ | S26 | — | 0.275 | 4.945 eV |
| ▸ | S27 | — | 0.497 | 4.961 eV |
| ▸ | S28 | — | 0.055 | 5.025 eV |
| ▸ | S29 | — | 0.016 | 5.047 eV |
| ▸ | S30 | — | 0.017 | 5.081 eV |
| ▸ | S31 | — | 0.005 | 5.107 eV |
| ▸ | S32 | — | 0.050 | 5.126 eV |
| ▸ | S33 | — | 0.090 | 5.154 eV |
| ▸ | S34 | — | 0.003 | 5.179 eV |
| ▸ | S35 | — | 0.004 | 5.201 eV |
| ▸ | S36 | — | 0.002 | 5.228 eV |
| ▸ | S37 | — | 0.012 | 5.254 eV |
| ▸ | S38 | — | 0.143 | 5.286 eV |
| ▸ | S39 | — | 0.028 | 5.336 eV |
| ▸ | S40 | — | 0.039 | 5.412 eV |
| ▸ | S41 | — | 0.151 | 5.471 eV |
| ▸ | S42 | — | 0.010 | 5.522 eV |
| ▸ | S43 | — | 0.153 | 5.547 eV |
| ▸ | S44 | — | 0.008 | 5.642 eV |
| ▸ | S45 | — | 0.007 | 5.681 eV |
| ▸ | S46 | — | 0.057 | 5.721 eV |
| ▸ | S47 | — | 0.101 | 5.738 eV |
| ▸ | S48 | — | 0.114 | 5.776 eV |
| ▸ | S49 | — | 0.153 | 5.794 eV |
| ▸ | S50 | — | 0.237 | 5.869 eV |
| ▸ | S51 | — | 0.025 | 5.884 eV |
| ▸ | S52 | — | 0.212 | 5.893 eV |
| ▸ | S53 | — | 0.299 | 5.930 eV |
| ▸ | S54 | — | 0.193 | 6.000 eV |
| ▸ | S55 | — | 0.025 | 6.027 eV |
| ▸ | S56 | — | 0.068 | 6.081 eV |
| ▸ | S57 | — | 0.168 | 6.092 eV |
| ▸ | S58 | — | 0.065 | 6.164 eV |
| ▸ | S59 | — | 0.215 | 6.193 eV |
| ▸ | S60 | — | 0.100 | 6.198 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58295.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:58:18
Added 2026-09-15 07:37:30
Legacy ID None
System
Full Name 8,14,23-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 CID101027952
PubChem CID 101027952
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 |
|---|---|---|---|---|---|---|---|
| 2114 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix