TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.300 | 3.657 eV |
| ▸ | S2 | Bu | 0.336 | 4.125 eV |
| ▸ | S3 | Ag | 0.000 | 4.131 eV |
| ▸ | S4 | Ag | 0.000 | 4.319 eV |
| ▸ | S5 | Bg | 0.000 | 4.722 eV |
| ▸ | S6 | Bu | 1.963 | 4.910 eV |
| ▸ | S7 | Ag | 0.000 | 5.018 eV |
| ▸ | S8 | Bu | 0.925 | 5.035 eV |
| ▸ | S9 | Au | 0.000 | 5.251 eV |
| ▸ | S10 | Ag | 0.000 | 5.482 eV |
| ▸ | S11 | Bu | 0.400 | 5.576 eV |
| ▸ | S12 | Ag | 0.000 | 5.632 eV |
| ▸ | S13 | Bu | 0.077 | 5.678 eV |
| ▸ | S14 | Bu | 0.460 | 5.799 eV |
| ▸ | S15 | Bg | 0.000 | 5.864 eV |
| ▸ | S16 | Ag | 0.000 | 5.903 eV |
| ▸ | S17 | Ag | 0.000 | 5.961 eV |
| ▸ | S18 | Au | 0.000 | 6.070 eV |
| ▸ | S19 | Bu | 0.873 | 6.077 eV |
| ▸ | S20 | Ag | 0.000 | 6.227 eV |
| ▸ | S21 | Ag | 0.000 | 6.294 eV |
| ▸ | S22 | Bu | 0.331 | 6.386 eV |
| ▸ | S23 | Bu | 0.029 | 6.485 eV |
| ▸ | S24 | Bg | 0.000 | 6.489 eV |
| ▸ | S25 | Ag | 0.000 | 6.532 eV |
| ▸ | S26 | Bu | 0.454 | 6.646 eV |
| ▸ | S27 | Ag | 0.000 | 6.713 eV |
| ▸ | S28 | Bg | 0.000 | 6.762 eV |
| ▸ | S29 | Au | 0.002 | 6.770 eV |
| ▸ | S30 | Bu | 0.357 | 6.802 eV |
| ▸ | S31 | Au | 0.000 | 6.899 eV |
| ▸ | S32 | Au | 0.003 | 6.911 eV |
| ▸ | S33 | Bg | 0.000 | 6.940 eV |
| ▸ | S34 | Au | 0.004 | 6.940 eV |
| ▸ | S35 | Bu | 0.002 | 6.943 eV |
| ▸ | S36 | Ag | 0.000 | 6.949 eV |
| ▸ | S37 | Bg | 0.000 | 6.951 eV |
| ▸ | S38 | Au | 0.002 | 7.025 eV |
| ▸ | S39 | Bg | 0.000 | 7.064 eV |
| ▸ | S40 | Ag | 0.000 | 7.079 eV |
| ▸ | S41 | Bu | 0.087 | 7.118 eV |
| ▸ | S42 | Bg | 0.000 | 7.124 eV |
| ▸ | S43 | Ag | 0.000 | 7.161 eV |
| ▸ | S44 | Bu | 0.149 | 7.161 eV |
| ▸ | S45 | Ag | 0.000 | 7.263 eV |
| ▸ | S46 | Bg | 0.000 | 7.265 eV |
| ▸ | S47 | Bu | 0.252 | 7.298 eV |
| ▸ | S48 | Au | 0.001 | 7.326 eV |
| ▸ | S49 | Au | 0.002 | 7.338 eV |
| ▸ | S50 | Bg | 0.000 | 7.400 eV |
| ▸ | S51 | Au | 0.000 | 7.453 eV |
| ▸ | S52 | Bg | 0.000 | 7.477 eV |
| ▸ | S53 | Bu | 0.028 | 7.498 eV |
| ▸ | S54 | Ag | 0.000 | 7.501 eV |
| ▸ | S55 | Au | 0.000 | 7.508 eV |
| ▸ | S56 | Bg | 0.000 | 7.575 eV |
| ▸ | S57 | Au | 0.003 | 7.593 eV |
| ▸ | S58 | Bu | 0.032 | 7.602 eV |
| ▸ | S59 | Bg | 0.000 | 7.637 eV |
| ▸ | S60 | Au | 0.000 | 7.641 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46808.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:34:18
Added 2026-09-14 06:56:51
Legacy ID None
System
Full Name 6,18-Dimethyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Short Name 3,10-DMeDNTT
PubChem CID 68012820
Formula C24H16S2
Mass 368.5 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1785 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix