TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 1.025 | 3.639 eV |
| ▸ | S2 | A1 | 0.001 | 4.767 eV |
| ▸ | S3 | A1 | 0.004 | 5.191 eV |
| ▸ | S4 | A1 | 0.000 | 5.228 eV |
| ▸ | S5 | B2 | 0.000 | 5.241 eV |
| ▸ | S6 | B1 | 0.008 | 5.336 eV |
| ▸ | S7 | A2 | 0.000 | 5.477 eV |
| ▸ | S8 | A1 | 0.160 | 5.504 eV |
| ▸ | S9 | B2 | 0.000 | 5.627 eV |
| ▸ | S10 | B1 | 0.023 | 6.032 eV |
| ▸ | S11 | A2 | 0.000 | 6.155 eV |
| ▸ | S12 | A2 | 0.000 | 6.320 eV |
| ▸ | S13 | B2 | 0.000 | 6.335 eV |
| ▸ | S14 | B1 | 0.043 | 6.362 eV |
| ▸ | S15 | A2 | 0.000 | 6.428 eV |
| ▸ | S16 | B1 | 0.093 | 6.637 eV |
| ▸ | S17 | A1 | 0.005 | 6.691 eV |
| ▸ | S18 | A2 | 0.000 | 6.733 eV |
| ▸ | S19 | B2 | 0.005 | 6.744 eV |
| ▸ | S20 | B1 | 0.004 | 6.909 eV |
| ▸ | S21 | B1 | 0.006 | 6.967 eV |
| ▸ | S22 | A2 | 0.000 | 7.030 eV |
| ▸ | S23 | B2 | 0.001 | 7.058 eV |
| ▸ | S24 | B2 | 0.001 | 7.168 eV |
| ▸ | S25 | A2 | 0.000 | 7.182 eV |
| ▸ | S26 | A1 | 0.000 | 7.249 eV |
| ▸ | S27 | A1 | 0.491 | 7.285 eV |
| ▸ | S28 | A2 | 0.000 | 7.375 eV |
| ▸ | S29 | B2 | 0.002 | 7.420 eV |
| ▸ | S30 | A2 | 0.000 | 7.479 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45071.23
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 12:03:24
Added 2026-08-20 13:56:43
Legacy ID None
System
Full Name Terthiophene
Short Name 3T
PubChem CID 65067
Formula C12H8S3
Mass 248.4 u
Point Group C2v
Orientation xz
Aliases
.a.-Terthienyl
2,2'-Bithiophene, 5-(2-thienyl)-
2,2':5',2"-Terthiophene
2,2':5',2''-Terthienyl
2,2':5',2''-Terthiophene
5-(thiophen-2-yl)-2,2'-bithiophene
R-terthienyl
Trithiophene
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 |
|---|---|---|---|---|---|---|---|
| 569 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 581 | |
| 755 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 862 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1038 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 570 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 582 | |
| 571 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 583 | |
| 608 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 621 | |
| 647 | 6-31G* | NWChem | 0.0 | 0.0 | 662 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix