TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.006 | 3.232 eV |
| ▸ | S2 | B | 0.030 | 3.377 eV |
| ▸ | S3 | A | 0.002 | 3.621 eV |
| ▸ | S4 | A | 0.022 | 3.732 eV |
| ▸ | S5 | A | 0.006 | 3.929 eV |
| ▸ | S6 | A | 0.090 | 4.011 eV |
| ▸ | S7 | B | 1.979 | 4.032 eV |
| ▸ | S8 | B | 1.822 | 4.065 eV |
| ▸ | S9 | B | 0.055 | 4.322 eV |
| ▸ | S10 | A | 0.002 | 4.457 eV |
| ▸ | S11 | A | 0.001 | 4.503 eV |
| ▸ | S12 | B | 0.018 | 4.532 eV |
| ▸ | S13 | B | 0.064 | 4.605 eV |
| ▸ | S14 | A | 0.000 | 4.760 eV |
| ▸ | S15 | A | 0.009 | 4.810 eV |
| ▸ | S16 | B | 0.294 | 4.883 eV |
| ▸ | S17 | A | 0.000 | 4.907 eV |
| ▸ | S18 | A | 0.000 | 4.943 eV |
| ▸ | S19 | B | 0.158 | 4.983 eV |
| ▸ | S20 | A | 0.002 | 5.003 eV |
| ▸ | S21 | A | 0.103 | 5.111 eV |
| ▸ | S22 | A | 0.123 | 5.141 eV |
| ▸ | S23 | B | 0.154 | 5.175 eV |
| ▸ | S24 | B | 0.237 | 5.194 eV |
| ▸ | S25 | A | 0.021 | 5.232 eV |
| ▸ | S26 | A | 0.002 | 5.238 eV |
| ▸ | S27 | B | 0.407 | 5.262 eV |
| ▸ | S28 | B | 0.263 | 5.295 eV |
| ▸ | S29 | A | 0.130 | 5.303 eV |
| ▸ | S30 | B | 0.282 | 5.305 eV |
| ▸ | S31 | A | 0.000 | 5.318 eV |
| ▸ | S32 | A | 0.012 | 5.340 eV |
| ▸ | S33 | B | 0.390 | 5.385 eV |
| ▸ | S34 | A | 0.016 | 5.423 eV |
| ▸ | S35 | B | 0.079 | 5.453 eV |
| ▸ | S36 | A | 0.013 | 5.468 eV |
| ▸ | S37 | A | 0.039 | 5.479 eV |
| ▸ | S38 | B | 0.005 | 5.489 eV |
| ▸ | S39 | B | 0.127 | 5.511 eV |
| ▸ | S40 | B | 0.450 | 5.568 eV |
| ▸ | S41 | B | 0.176 | 5.607 eV |
| ▸ | S42 | A | 0.000 | 5.707 eV |
| ▸ | S43 | B | 0.025 | 5.737 eV |
| ▸ | S44 | B | 0.014 | 5.776 eV |
| ▸ | S45 | A | 0.002 | 5.780 eV |
| ▸ | S46 | A | 0.000 | 5.792 eV |
| ▸ | S47 | A | 0.012 | 5.828 eV |
| ▸ | S48 | A | 0.008 | 5.966 eV |
| ▸ | S49 | B | 0.033 | 5.977 eV |
| ▸ | S50 | A | 0.000 | 6.005 eV |
| ▸ | S51 | A | 0.000 | 6.041 eV |
| ▸ | S52 | B | 0.063 | 6.087 eV |
| ▸ | S53 | B | 0.096 | 6.098 eV |
| ▸ | S54 | A | 0.003 | 6.099 eV |
| ▸ | S55 | B | 0.210 | 6.133 eV |
| ▸ | S56 | B | 0.193 | 6.170 eV |
| ▸ | S57 | B | 0.086 | 6.207 eV |
| ▸ | S58 | B | 0.257 | 6.224 eV |
| ▸ | S59 | B | 0.103 | 6.247 eV |
| ▸ | S60 | A | 0.001 | 6.255 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -100179.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 16:21:51
Added 2026-09-15 10:04:00
Legacy ID None
System
Full Name 4,12,25,33-Tetrachlorotridecacyclo[34.6.6.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}.0^{43,48}]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23(28),24,26,29(38),30(35),31,33,36,43,45,47-tetracosaene
Short Name CID168328083
PubChem CID 168328083
Formula C48H20Cl4
Mass 738.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2270 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix