TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.020 | 3.397 eV |
| ▸ | S2 | B3 | 0.504 | 3.401 eV |
| ▸ | S3 | A | 0.000 | 3.814 eV |
| ▸ | S4 | B1 | 0.001 | 4.172 eV |
| ▸ | S5 | A | 0.000 | 4.287 eV |
| ▸ | S6 | B2 | 1.238 | 4.306 eV |
| ▸ | S7 | B1 | 0.024 | 4.351 eV |
| ▸ | S8 | B3 | 2.392 | 4.536 eV |
| ▸ | S9 | B1 | 0.068 | 4.581 eV |
| ▸ | S10 | A | 0.000 | 4.629 eV |
| ▸ | S11 | B3 | 0.067 | 4.686 eV |
| ▸ | S12 | B1 | 0.015 | 4.845 eV |
| ▸ | S13 | B2 | 0.166 | 4.852 eV |
| ▸ | S14 | A | 0.000 | 4.863 eV |
| ▸ | S15 | B2 | 0.090 | 5.014 eV |
| ▸ | S16 | A | 0.000 | 5.041 eV |
| ▸ | S17 | B3 | 0.031 | 5.061 eV |
| ▸ | S18 | B1 | 0.001 | 5.218 eV |
| ▸ | S19 | B1 | 0.157 | 5.229 eV |
| ▸ | S20 | B2 | 0.037 | 5.258 eV |
| ▸ | S21 | B1 | 0.060 | 5.374 eV |
| ▸ | S22 | B3 | 0.049 | 5.379 eV |
| ▸ | S23 | B1 | 0.003 | 5.408 eV |
| ▸ | S24 | A | 0.000 | 5.577 eV |
| ▸ | S25 | B1 | 0.023 | 5.591 eV |
| ▸ | S26 | B3 | 0.264 | 5.597 eV |
| ▸ | S27 | B2 | 0.361 | 5.616 eV |
| ▸ | S28 | A | 0.000 | 5.643 eV |
| ▸ | S29 | B3 | 0.322 | 5.694 eV |
| ▸ | S30 | B1 | 0.019 | 5.756 eV |
| ▸ | S31 | B2 | 0.259 | 5.784 eV |
| ▸ | S32 | A | 0.000 | 5.796 eV |
| ▸ | S33 | B2 | 0.192 | 5.858 eV |
| ▸ | S34 | B1 | 0.001 | 5.862 eV |
| ▸ | S35 | B3 | 1.909 | 5.879 eV |
| ▸ | S36 | B3 | 0.068 | 5.926 eV |
| ▸ | S37 | A | 0.000 | 6.074 eV |
| ▸ | S38 | B2 | 0.050 | 6.080 eV |
| ▸ | S39 | A | 0.000 | 6.156 eV |
| ▸ | S40 | B2 | 0.111 | 6.164 eV |
| ▸ | S41 | B1 | 0.000 | 6.167 eV |
| ▸ | S42 | B3 | 0.085 | 6.168 eV |
| ▸ | S43 | B3 | 0.090 | 6.271 eV |
| ▸ | S44 | B2 | 0.009 | 6.294 eV |
| ▸ | S45 | A | 0.000 | 6.299 eV |
| ▸ | S46 | A | 0.000 | 6.391 eV |
| ▸ | S47 | B3 | 0.015 | 6.403 eV |
| ▸ | S48 | B2 | 0.035 | 6.424 eV |
| ▸ | S49 | B3 | 0.011 | 6.481 eV |
| ▸ | S50 | B1 | 0.000 | 6.482 eV |
| ▸ | S51 | B2 | 0.097 | 6.498 eV |
| ▸ | S52 | B2 | 0.013 | 6.516 eV |
| ▸ | S53 | B3 | 0.023 | 6.526 eV |
| ▸ | S54 | A | 0.000 | 6.535 eV |
| ▸ | S55 | B1 | 0.006 | 6.535 eV |
| ▸ | S56 | B3 | 0.380 | 6.571 eV |
| ▸ | S57 | B2 | 0.199 | 6.595 eV |
| ▸ | S58 | A | 0.000 | 6.609 eV |
| ▸ | S59 | A | 0.000 | 6.613 eV |
| ▸ | S60 | B2 | 0.099 | 6.637 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -91820.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:25:47
Added 2026-09-15 07:48:14
Legacy ID None
System
Full Name 4,12,21,29-Tetrachloroundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene
Short Name CID102523947
PubChem CID 102523947
Formula C40H16Cl4
Mass 638.4 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 2126 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix