TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.043 | 3.366 eV |
| ▸ | S2 | — | 0.161 | 3.419 eV |
| ▸ | S3 | — | 0.829 | 3.466 eV |
| ▸ | S4 | — | 0.009 | 3.563 eV |
| ▸ | S5 | — | 0.076 | 4.136 eV |
| ▸ | S6 | — | 0.003 | 4.155 eV |
| ▸ | S7 | — | 0.152 | 4.228 eV |
| ▸ | S8 | — | 0.012 | 4.302 eV |
| ▸ | S9 | — | 0.009 | 4.409 eV |
| ▸ | S10 | — | 0.023 | 4.453 eV |
| ▸ | S11 | — | 0.050 | 4.486 eV |
| ▸ | S12 | — | 0.111 | 4.521 eV |
| ▸ | S13 | — | 1.675 | 4.559 eV |
| ▸ | S14 | — | 0.382 | 4.571 eV |
| ▸ | S15 | — | 0.089 | 4.592 eV |
| ▸ | S16 | — | 0.010 | 4.711 eV |
| ▸ | S17 | — | 0.028 | 4.819 eV |
| ▸ | S18 | — | 0.002 | 4.840 eV |
| ▸ | S19 | — | 0.002 | 4.873 eV |
| ▸ | S20 | — | 0.024 | 4.907 eV |
| ▸ | S21 | — | 0.004 | 4.993 eV |
| ▸ | S22 | — | 0.009 | 5.010 eV |
| ▸ | S23 | — | 1.108 | 5.219 eV |
| ▸ | S24 | — | 0.010 | 5.262 eV |
| ▸ | S25 | — | 0.005 | 5.336 eV |
| ▸ | S26 | — | 0.001 | 5.375 eV |
| ▸ | S27 | — | 0.006 | 5.390 eV |
| ▸ | S28 | — | 0.031 | 5.395 eV |
| ▸ | S29 | — | 0.010 | 5.452 eV |
| ▸ | S30 | — | 0.000 | 5.462 eV |
| ▸ | S31 | — | 0.061 | 5.510 eV |
| ▸ | S32 | — | 0.016 | 5.522 eV |
| ▸ | S33 | — | 0.018 | 5.603 eV |
| ▸ | S34 | — | 0.018 | 5.624 eV |
| ▸ | S35 | — | 0.086 | 5.632 eV |
| ▸ | S36 | — | 0.035 | 5.647 eV |
| ▸ | S37 | — | 0.183 | 5.697 eV |
| ▸ | S38 | — | 0.074 | 5.707 eV |
| ▸ | S39 | — | 0.142 | 5.760 eV |
| ▸ | S40 | — | 0.161 | 5.787 eV |
| ▸ | S41 | — | 0.251 | 5.802 eV |
| ▸ | S42 | — | 0.248 | 5.807 eV |
| ▸ | S43 | — | 0.124 | 5.819 eV |
| ▸ | S44 | — | 0.034 | 5.853 eV |
| ▸ | S45 | — | 0.031 | 5.943 eV |
| ▸ | S46 | — | 0.004 | 5.958 eV |
| ▸ | S47 | — | 0.024 | 5.987 eV |
| ▸ | S48 | — | 0.002 | 6.013 eV |
| ▸ | S49 | — | 0.001 | 6.135 eV |
| ▸ | S50 | — | 0.001 | 6.142 eV |
| ▸ | S51 | — | 0.009 | 6.178 eV |
| ▸ | S52 | — | 0.016 | 6.201 eV |
| ▸ | S53 | — | 0.051 | 6.222 eV |
| ▸ | S54 | — | 0.039 | 6.240 eV |
| ▸ | S55 | — | 0.032 | 6.250 eV |
| ▸ | S56 | — | 0.036 | 6.265 eV |
| ▸ | S57 | — | 0.038 | 6.281 eV |
| ▸ | S58 | — | 0.067 | 6.304 eV |
| ▸ | S59 | — | 0.015 | 6.310 eV |
| ▸ | S60 | — | 0.018 | 6.322 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -109761.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 22:33:59
Added 2026-09-15 09:59:23
Legacy ID None
System
Full Name 3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.1^{5,9}.0^{2,16}.0^{4,14}.0^{21,25}.0^{13,26}]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene
Short Name CID163937697
PubChem CID 163937697
Formula C52H20Cl4F2
Mass 824.5 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2266 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix