TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.443 | 2.320 eV |
| ▸ | S2 | — | 0.441 | 2.387 eV |
| ▸ | S3 | — | 0.030 | 3.672 eV |
| ▸ | S4 | — | 0.146 | 3.883 eV |
| ▸ | S5 | — | 0.053 | 3.992 eV |
| ▸ | S6 | — | 0.011 | 4.129 eV |
| ▸ | S7 | — | 0.029 | 4.211 eV |
| ▸ | S8 | — | 0.094 | 4.324 eV |
| ▸ | S9 | — | 0.179 | 4.432 eV |
| ▸ | S10 | — | 0.053 | 4.462 eV |
| ▸ | S11 | — | 0.155 | 4.569 eV |
| ▸ | S12 | — | 0.005 | 4.645 eV |
| ▸ | S13 | — | 0.024 | 4.654 eV |
| ▸ | S14 | — | 0.020 | 4.702 eV |
| ▸ | S15 | — | 0.000 | 4.750 eV |
| ▸ | S16 | — | 0.205 | 4.758 eV |
| ▸ | S17 | — | 0.417 | 4.792 eV |
| ▸ | S18 | — | 0.428 | 4.859 eV |
| ▸ | S19 | — | 0.076 | 5.011 eV |
| ▸ | S20 | — | 0.000 | 5.064 eV |
| ▸ | S21 | — | 0.522 | 5.097 eV |
| ▸ | S22 | — | 0.227 | 5.140 eV |
| ▸ | S23 | — | 0.018 | 5.210 eV |
| ▸ | S24 | — | 0.253 | 5.249 eV |
| ▸ | S25 | — | 0.007 | 5.297 eV |
| ▸ | S26 | — | 0.006 | 5.320 eV |
| ▸ | S27 | — | 0.002 | 5.360 eV |
| ▸ | S28 | — | 0.152 | 5.368 eV |
| ▸ | S29 | — | 0.080 | 5.396 eV |
| ▸ | S30 | — | 0.035 | 5.564 eV |
| ▸ | S31 | — | 0.099 | 5.607 eV |
| ▸ | S32 | — | 0.038 | 5.630 eV |
| ▸ | S33 | — | 0.193 | 5.726 eV |
| ▸ | S34 | — | 0.142 | 5.774 eV |
| ▸ | S35 | — | 0.149 | 5.788 eV |
| ▸ | S36 | — | 0.084 | 5.809 eV |
| ▸ | S37 | — | 0.130 | 5.897 eV |
| ▸ | S38 | — | 0.165 | 6.027 eV |
| ▸ | S39 | — | 0.013 | 6.122 eV |
| ▸ | S40 | — | 0.023 | 6.187 eV |
| ▸ | S41 | — | 0.110 | 6.258 eV |
| ▸ | S42 | — | 0.237 | 6.286 eV |
| ▸ | S43 | — | 0.131 | 6.335 eV |
| ▸ | S44 | — | 0.183 | 6.402 eV |
| ▸ | S45 | — | 0.003 | 6.415 eV |
| ▸ | S46 | — | 0.006 | 6.453 eV |
| ▸ | S47 | — | 0.104 | 6.484 eV |
| ▸ | S48 | — | 0.031 | 6.527 eV |
| ▸ | S49 | — | 0.081 | 6.544 eV |
| ▸ | S50 | — | 0.072 | 6.626 eV |
| ▸ | S51 | — | 0.051 | 6.645 eV |
| ▸ | S52 | — | 0.163 | 6.654 eV |
| ▸ | S53 | — | 0.049 | 6.714 eV |
| ▸ | S54 | — | 0.032 | 6.740 eV |
| ▸ | S55 | — | 0.047 | 6.770 eV |
| ▸ | S56 | — | 0.008 | 6.822 eV |
| ▸ | S57 | — | 0.023 | 6.840 eV |
| ▸ | S58 | — | 0.047 | 6.851 eV |
| ▸ | S59 | — | 0.039 | 6.886 eV |
| ▸ | S60 | — | 0.005 | 6.891 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42125.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:14:43
Added 2026-09-15 10:11:34
Legacy ID None
System
Full Name 24-Iodo-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),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene
Short Name CID177595897
PubChem CID 177595897
Formula C24H13IN6
Mass 512.3 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 |
|---|---|---|---|---|---|---|---|
| 2278 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix