TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.214 | 2.180 eV |
| ▸ | S2 | — | 0.009 | 2.620 eV |
| ▸ | S3 | — | 0.060 | 2.743 eV |
| ▸ | S4 | — | 0.686 | 3.143 eV |
| ▸ | S5 | — | 0.619 | 3.294 eV |
| ▸ | S6 | — | 0.900 | 3.591 eV |
| ▸ | S7 | — | 0.100 | 3.895 eV |
| ▸ | S8 | — | 0.098 | 3.972 eV |
| ▸ | S9 | — | 0.095 | 4.032 eV |
| ▸ | S10 | — | 0.187 | 4.336 eV |
| ▸ | S11 | — | 0.190 | 4.403 eV |
| ▸ | S12 | — | 0.047 | 4.411 eV |
| ▸ | S13 | — | 0.019 | 4.455 eV |
| ▸ | S14 | — | 0.001 | 4.494 eV |
| ▸ | S15 | — | 0.001 | 4.586 eV |
| ▸ | S16 | — | 0.026 | 4.602 eV |
| ▸ | S17 | — | 0.156 | 4.658 eV |
| ▸ | S18 | — | 0.011 | 4.697 eV |
| ▸ | S19 | — | 0.032 | 4.749 eV |
| ▸ | S20 | — | 0.332 | 4.847 eV |
| ▸ | S21 | — | 0.007 | 4.891 eV |
| ▸ | S22 | — | 0.032 | 4.973 eV |
| ▸ | S23 | — | 0.011 | 5.016 eV |
| ▸ | S24 | — | 0.034 | 5.034 eV |
| ▸ | S25 | — | 0.010 | 5.049 eV |
| ▸ | S26 | — | 0.124 | 5.101 eV |
| ▸ | S27 | — | 0.013 | 5.166 eV |
| ▸ | S28 | — | 0.024 | 5.192 eV |
| ▸ | S29 | — | 0.023 | 5.208 eV |
| ▸ | S30 | — | 0.003 | 5.237 eV |
| ▸ | S31 | — | 0.031 | 5.271 eV |
| ▸ | S32 | — | 0.002 | 5.300 eV |
| ▸ | S33 | — | 0.006 | 5.314 eV |
| ▸ | S34 | — | 0.288 | 5.387 eV |
| ▸ | S35 | — | 0.104 | 5.408 eV |
| ▸ | S36 | — | 0.004 | 5.475 eV |
| ▸ | S37 | — | 0.042 | 5.517 eV |
| ▸ | S38 | — | 0.006 | 5.553 eV |
| ▸ | S39 | — | 0.030 | 5.585 eV |
| ▸ | S40 | — | 0.246 | 5.623 eV |
| ▸ | S41 | — | 0.019 | 5.683 eV |
| ▸ | S42 | — | 0.005 | 5.719 eV |
| ▸ | S43 | — | 0.036 | 5.793 eV |
| ▸ | S44 | — | 0.042 | 5.852 eV |
| ▸ | S45 | — | 0.027 | 5.875 eV |
| ▸ | S46 | — | 0.045 | 5.905 eV |
| ▸ | S47 | — | 0.037 | 5.935 eV |
| ▸ | S48 | — | 0.004 | 5.949 eV |
| ▸ | S49 | — | 0.076 | 5.977 eV |
| ▸ | S50 | — | 0.161 | 5.989 eV |
| ▸ | S51 | — | 0.030 | 6.042 eV |
| ▸ | S52 | — | 0.000 | 6.057 eV |
| ▸ | S53 | — | 0.282 | 6.065 eV |
| ▸ | S54 | — | 0.051 | 6.075 eV |
| ▸ | S55 | — | 0.029 | 6.155 eV |
| ▸ | S56 | — | 0.002 | 6.166 eV |
| ▸ | S57 | — | 0.011 | 6.172 eV |
| ▸ | S58 | — | 0.012 | 6.219 eV |
| ▸ | S59 | — | 0.062 | 6.244 eV |
| ▸ | S60 | — | 0.008 | 6.312 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -261104.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 02:35:27
Added 2026-09-15 09:03:39
Legacy ID None
System
Full Name 7,18-Difluoro-6-selenophen-2-yl-17-thiophen-2-yl-11,22-dithia-5,16-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene
Short Name CID141654995
PubChem CID 141654995
Formula C26H10F2S3Se3
Mass 693.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2207 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix