TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.697 | 3.544 eV |
| ▸ | S2 | B | 0.509 | 4.009 eV |
| ▸ | S3 | A | 0.000 | 4.086 eV |
| ▸ | S4 | A | 0.000 | 4.183 eV |
| ▸ | S5 | B | 2.797 | 4.652 eV |
| ▸ | S6 | B | 0.000 | 4.717 eV |
| ▸ | S7 | A | 0.000 | 4.774 eV |
| ▸ | S8 | B | 1.019 | 5.017 eV |
| ▸ | S9 | A | 0.000 | 5.144 eV |
| ▸ | S10 | B | 0.016 | 5.234 eV |
| ▸ | S11 | A | 0.000 | 5.237 eV |
| ▸ | S12 | A | 0.000 | 5.252 eV |
| ▸ | S13 | B | 0.337 | 5.430 eV |
| ▸ | S14 | B | 0.031 | 5.437 eV |
| ▸ | S15 | A | 0.000 | 5.451 eV |
| ▸ | S16 | B | 0.388 | 5.499 eV |
| ▸ | S17 | A | 0.000 | 5.687 eV |
| ▸ | S18 | B | 0.086 | 5.805 eV |
| ▸ | S19 | A | 0.001 | 5.807 eV |
| ▸ | S20 | B | 0.000 | 5.857 eV |
| ▸ | S21 | A | 0.001 | 5.873 eV |
| ▸ | S22 | A | 0.002 | 5.907 eV |
| ▸ | S23 | B | 0.286 | 5.926 eV |
| ▸ | S24 | B | 0.011 | 5.988 eV |
| ▸ | S25 | A | 0.019 | 5.994 eV |
| ▸ | S26 | B | 0.225 | 6.081 eV |
| ▸ | S27 | A | 0.001 | 6.089 eV |
| ▸ | S28 | A | 0.000 | 6.136 eV |
| ▸ | S29 | A | 0.001 | 6.288 eV |
| ▸ | S30 | B | 0.386 | 6.292 eV |
| ▸ | S31 | A | 0.006 | 6.316 eV |
| ▸ | S32 | B | 0.197 | 6.324 eV |
| ▸ | S33 | B | 0.095 | 6.368 eV |
| ▸ | S34 | A | 0.001 | 6.372 eV |
| ▸ | S35 | B | 0.060 | 6.397 eV |
| ▸ | S36 | B | 0.023 | 6.485 eV |
| ▸ | S37 | B | 0.367 | 6.515 eV |
| ▸ | S38 | A | 0.000 | 6.613 eV |
| ▸ | S39 | B | 0.104 | 6.641 eV |
| ▸ | S40 | A | 0.001 | 6.642 eV |
| ▸ | S41 | A | 0.001 | 6.728 eV |
| ▸ | S42 | B | 0.027 | 6.740 eV |
| ▸ | S43 | A | 0.004 | 6.762 eV |
| ▸ | S44 | A | 0.006 | 6.827 eV |
| ▸ | S45 | B | 0.159 | 6.830 eV |
| ▸ | S46 | B | 0.239 | 6.839 eV |
| ▸ | S47 | A | 0.003 | 6.849 eV |
| ▸ | S48 | B | 0.015 | 6.864 eV |
| ▸ | S49 | A | 0.006 | 6.875 eV |
| ▸ | S50 | B | 0.006 | 6.900 eV |
| ▸ | S51 | A | 0.006 | 6.903 eV |
| ▸ | S52 | B | 0.353 | 6.938 eV |
| ▸ | S53 | A | 0.003 | 6.950 eV |
| ▸ | S54 | B | 0.135 | 6.951 eV |
| ▸ | S55 | A | 0.031 | 6.979 eV |
| ▸ | S56 | B | 0.000 | 6.995 eV |
| ▸ | S57 | A | 0.000 | 7.004 eV |
| ▸ | S58 | A | 0.000 | 7.046 eV |
| ▸ | S59 | B | 0.001 | 7.052 eV |
| ▸ | S60 | B | 0.002 | 7.063 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -57241.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 16:48:32
Added 2026-09-15 07:26:53
Legacy ID None
System
Full Name 2,9-Diphenylnaphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene
Short Name 29DPhDNTT
PubChem CID 101807718
Formula C34H20S2
Mass 492.7 u
Point Group C2
Orientation yx
Aliases 7,19-diphenyl-12,24-dithiahexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2100 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix