TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.061 | 3.637 eV |
| ▸ | S2 | A1 | 0.301 | 3.691 eV |
| ▸ | S3 | B1 | 0.004 | 4.282 eV |
| ▸ | S4 | B1 | 0.002 | 4.527 eV |
| ▸ | S5 | A1 | 1.146 | 4.654 eV |
| ▸ | S6 | B1 | 0.010 | 4.936 eV |
| ▸ | S7 | A1 | 0.436 | 5.084 eV |
| ▸ | S8 | B2 | 0.000 | 5.194 eV |
| ▸ | S9 | A1 | 0.013 | 5.515 eV |
| ▸ | S10 | B1 | 0.406 | 5.546 eV |
| ▸ | S11 | B1 | 0.010 | 5.828 eV |
| ▸ | S12 | A1 | 0.054 | 5.983 eV |
| ▸ | S13 | A2 | 0.000 | 6.004 eV |
| ▸ | S14 | A2 | 0.000 | 6.264 eV |
| ▸ | S15 | B2 | 0.007 | 6.295 eV |
| ▸ | S16 | A1 | 0.251 | 6.299 eV |
| ▸ | S17 | A1 | 0.942 | 6.371 eV |
| ▸ | S18 | B1 | 0.036 | 6.388 eV |
| ▸ | S19 | B1 | 0.480 | 6.556 eV |
| ▸ | S20 | B1 | 0.182 | 6.618 eV |
| ▸ | S21 | A1 | 0.063 | 6.651 eV |
| ▸ | S22 | B2 | 0.002 | 6.653 eV |
| ▸ | S23 | A2 | 0.000 | 6.669 eV |
| ▸ | S24 | A2 | 0.000 | 6.707 eV |
| ▸ | S25 | B2 | 0.000 | 6.764 eV |
| ▸ | S26 | B1 | 0.079 | 6.764 eV |
| ▸ | S27 | A1 | 0.002 | 6.918 eV |
| ▸ | S28 | A1 | 0.051 | 6.989 eV |
| ▸ | S29 | B2 | 0.001 | 7.041 eV |
| ▸ | S30 | A2 | 0.000 | 7.114 eV |
| ▸ | S31 | B2 | 0.002 | 7.199 eV |
| ▸ | S32 | A2 | 0.000 | 7.302 eV |
| ▸ | S33 | B1 | 0.005 | 7.321 eV |
| ▸ | S34 | B2 | 0.000 | 7.354 eV |
| ▸ | S35 | A2 | 0.000 | 7.395 eV |
| ▸ | S36 | A1 | 0.004 | 7.466 eV |
| ▸ | S37 | A2 | 0.000 | 7.490 eV |
| ▸ | S38 | B2 | 0.006 | 7.546 eV |
| ▸ | S39 | B2 | 0.001 | 7.636 eV |
| ▸ | S40 | B2 | 0.000 | 7.643 eV |
| ▸ | S41 | A2 | 0.000 | 7.655 eV |
| ▸ | S42 | B1 | 0.671 | 7.686 eV |
| ▸ | S43 | A2 | 0.000 | 7.689 eV |
| ▸ | S44 | A2 | 0.000 | 7.778 eV |
| ▸ | S45 | A2 | 0.000 | 7.781 eV |
| ▸ | S46 | A1 | 0.087 | 7.815 eV |
| ▸ | S47 | B2 | 0.001 | 7.906 eV |
| ▸ | S48 | A2 | 0.000 | 7.908 eV |
| ▸ | S49 | B1 | 0.014 | 7.934 eV |
| ▸ | S50 | A1 | 0.000 | 7.938 eV |
| ▸ | S51 | B2 | 0.002 | 7.981 eV |
| ▸ | S52 | A2 | 0.000 | 8.012 eV |
| ▸ | S53 | A1 | 0.053 | 8.070 eV |
| ▸ | S54 | B1 | 0.001 | 8.081 eV |
| ▸ | S55 | A2 | 0.000 | 8.085 eV |
| ▸ | S56 | B2 | 0.003 | 8.097 eV |
| ▸ | S57 | B2 | 0.000 | 8.125 eV |
| ▸ | S58 | A1 | 0.311 | 8.133 eV |
| ▸ | S59 | B2 | 0.004 | 8.166 eV |
| ▸ | S60 | A2 | 0.000 | 8.169 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31791.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:05:16
Added 2026-09-10 20:34:18
Legacy ID None
System
Full Name 5,7-Dimethyl-6-thiapentacyclo[9.7.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
Short Name CID13568975
PubChem CID 13568975
Formula C20H14S
Mass 286.4 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1483 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix