TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.109 | 4.366 eV |
| ▸ | S2 | — | 0.366 | 4.577 eV |
| ▸ | S3 | — | 0.129 | 4.798 eV |
| ▸ | S4 | — | 0.006 | 5.020 eV |
| ▸ | S5 | — | 0.652 | 5.058 eV |
| ▸ | S6 | — | 0.005 | 5.313 eV |
| ▸ | S7 | — | 0.425 | 5.384 eV |
| ▸ | S8 | — | 0.639 | 5.465 eV |
| ▸ | S9 | — | 0.002 | 5.570 eV |
| ▸ | S10 | — | 0.000 | 5.761 eV |
| ▸ | S11 | — | 0.081 | 5.845 eV |
| ▸ | S12 | — | 0.004 | 6.007 eV |
| ▸ | S13 | — | 0.017 | 6.149 eV |
| ▸ | S14 | — | 0.002 | 6.236 eV |
| ▸ | S15 | — | 0.009 | 6.251 eV |
| ▸ | S16 | — | 0.021 | 6.343 eV |
| ▸ | S17 | — | 0.028 | 6.416 eV |
| ▸ | S18 | — | 0.108 | 6.474 eV |
| ▸ | S19 | — | 0.167 | 6.541 eV |
| ▸ | S20 | — | 0.512 | 6.553 eV |
| ▸ | S21 | — | 0.022 | 6.574 eV |
| ▸ | S22 | — | 0.198 | 6.609 eV |
| ▸ | S23 | — | 0.299 | 6.752 eV |
| ▸ | S24 | — | 0.072 | 6.795 eV |
| ▸ | S25 | — | 0.001 | 6.820 eV |
| ▸ | S26 | — | 0.097 | 6.957 eV |
| ▸ | S27 | — | 0.033 | 6.962 eV |
| ▸ | S28 | — | 0.031 | 7.055 eV |
| ▸ | S29 | — | 0.030 | 7.114 eV |
| ▸ | S30 | — | 0.070 | 7.156 eV |
| ▸ | S31 | — | 0.067 | 7.179 eV |
| ▸ | S32 | — | 0.014 | 7.230 eV |
| ▸ | S33 | — | 0.007 | 7.317 eV |
| ▸ | S34 | — | 0.043 | 7.341 eV |
| ▸ | S35 | — | 0.229 | 7.376 eV |
| ▸ | S36 | — | 0.012 | 7.409 eV |
| ▸ | S37 | — | 0.007 | 7.439 eV |
| ▸ | S38 | — | 0.000 | 7.483 eV |
| ▸ | S39 | — | 0.002 | 7.499 eV |
| ▸ | S40 | — | 0.001 | 7.521 eV |
| ▸ | S41 | — | 0.024 | 7.540 eV |
| ▸ | S42 | — | 0.092 | 7.599 eV |
| ▸ | S43 | — | 0.018 | 7.626 eV |
| ▸ | S44 | — | 0.002 | 7.643 eV |
| ▸ | S45 | — | 0.005 | 7.686 eV |
| ▸ | S46 | — | 0.076 | 7.733 eV |
| ▸ | S47 | — | 0.012 | 7.748 eV |
| ▸ | S48 | — | 0.004 | 7.772 eV |
| ▸ | S49 | — | 0.003 | 7.773 eV |
| ▸ | S50 | — | 0.000 | 7.824 eV |
| ▸ | S51 | — | 0.098 | 7.837 eV |
| ▸ | S52 | — | 0.122 | 7.850 eV |
| ▸ | S53 | — | 0.074 | 7.887 eV |
| ▸ | S54 | — | 0.033 | 7.899 eV |
| ▸ | S55 | — | 0.036 | 7.929 eV |
| ▸ | S56 | — | 0.128 | 7.944 eV |
| ▸ | S57 | — | 0.020 | 7.981 eV |
| ▸ | S58 | — | 0.115 | 7.990 eV |
| ▸ | S59 | — | 0.015 | 7.996 eV |
| ▸ | S60 | — | 0.017 | 8.026 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42595.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:03:53
Added 2026-09-11 08:00:13
Legacy ID None
System
Full Name 3-Phenyl-[1]benzothiolo[3,2-b][1]benzothiole
Short Name 3-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID 118333893
Formula C20H12S2
Mass 316.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1766 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix