TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.608 | 3.671 eV |
| ▸ | S2 | A1 | 0.018 | 3.951 eV |
| ▸ | S3 | B2 | 0.009 | 3.979 eV |
| ▸ | S4 | B2 | 0.019 | 4.531 eV |
| ▸ | S5 | A1 | 0.051 | 4.666 eV |
| ▸ | S6 | A1 | 0.333 | 4.785 eV |
| ▸ | S7 | B2 | 0.025 | 4.870 eV |
| ▸ | S8 | B2 | 0.130 | 5.017 eV |
| ▸ | S9 | A1 | 0.004 | 5.044 eV |
| ▸ | S10 | B2 | 0.490 | 5.098 eV |
| ▸ | S11 | A1 | 0.533 | 5.175 eV |
| ▸ | S12 | B2 | 0.137 | 5.260 eV |
| ▸ | S13 | B2 | 0.055 | 5.531 eV |
| ▸ | S14 | A1 | 0.000 | 5.576 eV |
| ▸ | S15 | B1 | 0.000 | 5.586 eV |
| ▸ | S16 | A1 | 0.003 | 5.586 eV |
| ▸ | S17 | A1 | 0.365 | 5.694 eV |
| ▸ | S18 | B2 | 0.025 | 5.846 eV |
| ▸ | S19 | A2 | 0.000 | 5.891 eV |
| ▸ | S20 | A1 | 0.004 | 5.963 eV |
| ▸ | S21 | B2 | 0.001 | 5.974 eV |
| ▸ | S22 | A1 | 0.108 | 6.031 eV |
| ▸ | S23 | B2 | 1.951 | 6.101 eV |
| ▸ | S24 | A1 | 0.126 | 6.231 eV |
| ▸ | S25 | A1 | 0.044 | 6.291 eV |
| ▸ | S26 | B2 | 0.035 | 6.299 eV |
| ▸ | S27 | B2 | 0.000 | 6.419 eV |
| ▸ | S28 | B2 | 0.027 | 6.517 eV |
| ▸ | S29 | A1 | 0.005 | 6.540 eV |
| ▸ | S30 | A1 | 0.288 | 6.609 eV |
| ▸ | S31 | B2 | 0.022 | 6.622 eV |
| ▸ | S32 | A2 | 0.000 | 6.709 eV |
| ▸ | S33 | B1 | 0.000 | 6.732 eV |
| ▸ | S34 | A1 | 0.046 | 6.739 eV |
| ▸ | S35 | B2 | 0.197 | 6.776 eV |
| ▸ | S36 | A1 | 0.210 | 6.808 eV |
| ▸ | S37 | A2 | 0.000 | 6.862 eV |
| ▸ | S38 | A1 | 0.034 | 6.883 eV |
| ▸ | S39 | B1 | 0.002 | 6.890 eV |
| ▸ | S40 | A2 | 0.000 | 6.891 eV |
| ▸ | S41 | B2 | 0.002 | 6.942 eV |
| ▸ | S42 | A1 | 0.296 | 7.005 eV |
| ▸ | S43 | B2 | 0.078 | 7.022 eV |
| ▸ | S44 | A1 | 0.592 | 7.041 eV |
| ▸ | S45 | B1 | 0.005 | 7.060 eV |
| ▸ | S46 | B2 | 0.026 | 7.158 eV |
| ▸ | S47 | B1 | 0.001 | 7.204 eV |
| ▸ | S48 | A2 | 0.000 | 7.257 eV |
| ▸ | S49 | A1 | 0.183 | 7.265 eV |
| ▸ | S50 | B2 | 0.110 | 7.282 eV |
| ▸ | S51 | A2 | 0.000 | 7.284 eV |
| ▸ | S52 | B1 | 0.001 | 7.285 eV |
| ▸ | S53 | B2 | 0.128 | 7.295 eV |
| ▸ | S54 | A1 | 0.052 | 7.325 eV |
| ▸ | S55 | B1 | 0.002 | 7.360 eV |
| ▸ | S56 | A2 | 0.000 | 7.371 eV |
| ▸ | S57 | A2 | 0.000 | 7.382 eV |
| ▸ | S58 | B1 | 0.000 | 7.385 eV |
| ▸ | S59 | B2 | 0.314 | 7.420 eV |
| ▸ | S60 | A1 | 0.096 | 7.434 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40087.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:28:23
Added 2026-09-14 07:08:06
Legacy ID None
System
Full Name Dibenzo[2,3:10,11]perylo[1,12-bcd]thiophene
Short Name AC1Lcmvd
PubChem CID 633386
Formula C28H14S
Mass 382.5 u
Point Group C2v
Orientation yz
Aliases
16-thiaoctacyclo[15.12.0.0^{2,15}.0^{3,8}.0^{4,28}.0^{9,14}.0^{18,23}.0^{24,29}]nonacosa-1(17),2(15),3(8),4,6,9,11,13,18,20,22,24(29),25,27-tetradecaene
Dibenzo(2,3:10,11)perylo(1,12-bcd)thiophene
Dibenzo[2,3:10,11]peryleno[1,12-BCD]thiophene
Dibenzo[5,6:7,8]pentapheno[13,14-bcd]thiophene
Flavophen
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 |
|---|---|---|---|---|---|---|---|
| 1812 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix