TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A1 | 0.004 | 4.070 eV |
| ▸ | S2 | B1 | 0.108 | 4.211 eV |
| ▸ | S3 | B1 | 0.109 | 4.797 eV |
| ▸ | S4 | A1 | 0.349 | 4.947 eV |
| ▸ | S5 | B1 | 0.227 | 5.051 eV |
| ▸ | S6 | A2 | 0.000 | 5.193 eV |
| ▸ | S7 | B2 | 0.000 | 5.305 eV |
| ▸ | S8 | A1 | 0.189 | 5.404 eV |
| ▸ | S9 | B1 | 0.067 | 5.459 eV |
| ▸ | S10 | A1 | 0.008 | 5.576 eV |
| ▸ | S11 | B1 | 0.302 | 5.759 eV |
| ▸ | S12 | A1 | 0.132 | 5.855 eV |
| ▸ | S13 | B1 | 0.357 | 5.964 eV |
| ▸ | S14 | A1 | 0.111 | 6.018 eV |
| ▸ | S15 | B1 | 0.428 | 6.165 eV |
| ▸ | S16 | B2 | 0.000 | 6.200 eV |
| ▸ | S17 | A1 | 0.542 | 6.288 eV |
| ▸ | S18 | A2 | 0.000 | 6.324 eV |
| ▸ | S19 | B1 | 0.244 | 6.346 eV |
| ▸ | S20 | A1 | 0.001 | 6.505 eV |
| ▸ | S21 | B1 | 0.024 | 6.654 eV |
| ▸ | S22 | A1 | 0.128 | 6.768 eV |
| ▸ | S23 | B1 | 0.093 | 6.795 eV |
| ▸ | S24 | B2 | 0.001 | 6.911 eV |
| ▸ | S25 | A1 | 0.104 | 7.028 eV |
| ▸ | S26 | A2 | 0.000 | 7.029 eV |
| ▸ | S27 | A2 | 0.000 | 7.129 eV |
| ▸ | S28 | B2 | 0.000 | 7.196 eV |
| ▸ | S29 | A1 | 0.003 | 7.199 eV |
| ▸ | S30 | B1 | 0.173 | 7.230 eV |
| ▸ | S31 | A2 | 0.000 | 7.238 eV |
| ▸ | S32 | A2 | 0.000 | 7.307 eV |
| ▸ | S33 | B1 | 0.083 | 7.343 eV |
| ▸ | S34 | B2 | 0.000 | 7.353 eV |
| ▸ | S35 | B2 | 0.002 | 7.403 eV |
| ▸ | S36 | A2 | 0.000 | 7.412 eV |
| ▸ | S37 | B1 | 0.000 | 7.484 eV |
| ▸ | S38 | B2 | 0.004 | 7.519 eV |
| ▸ | S39 | A1 | 0.030 | 7.527 eV |
| ▸ | S40 | A2 | 0.000 | 7.565 eV |
| ▸ | S41 | B2 | 0.001 | 7.582 eV |
| ▸ | S42 | A2 | 0.000 | 7.593 eV |
| ▸ | S43 | A1 | 0.000 | 7.600 eV |
| ▸ | S44 | B2 | 0.001 | 7.625 eV |
| ▸ | S45 | A2 | 0.000 | 7.651 eV |
| ▸ | S46 | A2 | 0.000 | 7.659 eV |
| ▸ | S47 | B1 | 0.278 | 7.715 eV |
| ▸ | S48 | B2 | 0.010 | 7.716 eV |
| ▸ | S49 | A1 | 0.371 | 7.762 eV |
| ▸ | S50 | B2 | 0.000 | 7.777 eV |
| ▸ | S51 | A2 | 0.000 | 7.794 eV |
| ▸ | S52 | B2 | 0.000 | 7.844 eV |
| ▸ | S53 | A2 | 0.000 | 7.858 eV |
| ▸ | S54 | B2 | 0.001 | 7.886 eV |
| ▸ | S55 | A2 | 0.000 | 7.896 eV |
| ▸ | S56 | B1 | 0.366 | 7.902 eV |
| ▸ | S57 | B2 | 0.003 | 7.970 eV |
| ▸ | S58 | A1 | 0.587 | 7.998 eV |
| ▸ | S59 | A2 | 0.000 | 8.039 eV |
| ▸ | S60 | A1 | 0.019 | 8.058 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40456.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:51:21
Legacy ID None
System
Full Name 9,14-Dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
Short Name CID6428181
Formula C18H8S2
Mass 288.4 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1545 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix