TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.002 | 3.363 eV |
| ▸ | S2 | B2u | 0.008 | 3.557 eV |
| ▸ | S3 | B1g | 0.000 | 3.890 eV |
| ▸ | S4 | Ag | 0.000 | 3.963 eV |
| ▸ | S5 | B2u | 1.960 | 4.216 eV |
| ▸ | S6 | B3u | 1.484 | 4.286 eV |
| ▸ | S7 | Ag | 0.000 | 4.377 eV |
| ▸ | S8 | B1g | 0.000 | 4.389 eV |
| ▸ | S9 | B3u | 0.028 | 4.447 eV |
| ▸ | S10 | B2u | 0.166 | 4.493 eV |
| ▸ | S11 | B3u | 0.045 | 4.604 eV |
| ▸ | S12 | B2u | 0.068 | 4.610 eV |
| ▸ | S13 | B2u | 0.000 | 4.706 eV |
| ▸ | S14 | B3g | 0.000 | 4.715 eV |
| ▸ | S15 | B1u | 0.000 | 4.716 eV |
| ▸ | S16 | B1g | 0.000 | 4.753 eV |
| ▸ | S17 | B3u | 0.014 | 4.842 eV |
| ▸ | S18 | B1g | 0.000 | 4.879 eV |
| ▸ | S19 | Ag | 0.000 | 5.112 eV |
| ▸ | S20 | B2u | 0.003 | 5.134 eV |
| ▸ | S21 | B1g | 0.000 | 5.141 eV |
| ▸ | S22 | B2u | 0.000 | 5.189 eV |
| ▸ | S23 | Ag | 0.000 | 5.198 eV |
| ▸ | S24 | B3u | 0.036 | 5.202 eV |
| ▸ | S25 | B1g | 0.000 | 5.215 eV |
| ▸ | S26 | B2g | 0.000 | 5.217 eV |
| ▸ | S27 | Au | 0.000 | 5.218 eV |
| ▸ | S28 | Ag | 0.000 | 5.295 eV |
| ▸ | S29 | B3u | 0.010 | 5.315 eV |
| ▸ | S30 | B1g | 0.000 | 5.379 eV |
| ▸ | S31 | B3u | 0.000 | 5.381 eV |
| ▸ | S32 | B2u | 0.058 | 5.496 eV |
| ▸ | S33 | B1g | 0.000 | 5.503 eV |
| ▸ | S34 | B3u | 0.085 | 5.530 eV |
| ▸ | S35 | Ag | 0.000 | 5.550 eV |
| ▸ | S36 | B1g | 0.000 | 5.554 eV |
| ▸ | S37 | B3u | 0.097 | 5.649 eV |
| ▸ | S38 | B2u | 0.062 | 5.650 eV |
| ▸ | S39 | B1g | 0.000 | 5.652 eV |
| ▸ | S40 | B2u | 0.369 | 5.667 eV |
| ▸ | S41 | B1g | 0.000 | 5.678 eV |
| ▸ | S42 | Ag | 0.000 | 5.705 eV |
| ▸ | S43 | B3u | 0.000 | 5.720 eV |
| ▸ | S44 | B3g | 0.000 | 5.830 eV |
| ▸ | S45 | B1u | 0.000 | 5.831 eV |
| ▸ | S46 | Ag | 0.000 | 5.832 eV |
| ▸ | S47 | B1g | 0.000 | 5.865 eV |
| ▸ | S48 | B3g | 0.000 | 5.866 eV |
| ▸ | S49 | B1u | 0.002 | 5.867 eV |
| ▸ | S50 | Ag | 0.000 | 6.003 eV |
| ▸ | S51 | B2u | 2.267 | 6.035 eV |
| ▸ | S52 | B2g | 0.000 | 6.090 eV |
| ▸ | S53 | Au | 0.000 | 6.091 eV |
| ▸ | S54 | B1g | 0.000 | 6.103 eV |
| ▸ | S55 | B1g | 0.000 | 6.133 eV |
| ▸ | S56 | B3u | 0.357 | 6.153 eV |
| ▸ | S57 | Ag | 0.000 | 6.178 eV |
| ▸ | S58 | Ag | 0.000 | 6.258 eV |
| ▸ | S59 | B3u | 1.021 | 6.268 eV |
| ▸ | S60 | B2u | 0.243 | 6.291 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60004.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 19:07:27
Added 2026-09-15 08:08:28
Legacy ID None
System
Full Name 6,25-Diiodotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
Short Name CID135020764
PubChem CID 135020764
Formula C42H16I2
Mass 774.4 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2147 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix