TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 1.989 | 3.014 eV |
| ▸ | S2 | A1 | 0.003 | 3.917 eV |
| ▸ | S3 | A1 | 0.000 | 4.274 eV |
| ▸ | S4 | B1 | 0.098 | 4.573 eV |
| ▸ | S5 | A1 | 0.002 | 4.950 eV |
| ▸ | S6 | A1 | 0.009 | 4.979 eV |
| ▸ | S7 | B1 | 0.018 | 5.007 eV |
| ▸ | S8 | B2 | 0.000 | 5.067 eV |
| ▸ | S9 | A2 | 0.000 | 5.094 eV |
| ▸ | S10 | B1 | 0.007 | 5.148 eV |
| ▸ | S11 | B2 | 0.001 | 5.201 eV |
| ▸ | S12 | A1 | 0.089 | 5.313 eV |
| ▸ | S13 | B1 | 0.029 | 5.358 eV |
| ▸ | S14 | B1 | 0.005 | 5.486 eV |
| ▸ | S15 | A2 | 0.000 | 5.501 eV |
| ▸ | S16 | B2 | 0.000 | 5.544 eV |
| ▸ | S17 | A1 | 0.090 | 5.585 eV |
| ▸ | S18 | A1 | 0.039 | 5.770 eV |
| ▸ | S19 | B1 | 0.025 | 6.051 eV |
| ▸ | S20 | A2 | 0.000 | 6.053 eV |
| ▸ | S21 | A2 | 0.000 | 6.081 eV |
| ▸ | S22 | B2 | 0.000 | 6.111 eV |
| ▸ | S23 | A2 | 0.000 | 6.126 eV |
| ▸ | S24 | B1 | 0.139 | 6.181 eV |
| ▸ | S25 | A1 | 0.004 | 6.212 eV |
| ▸ | S26 | B1 | 0.012 | 6.259 eV |
| ▸ | S27 | A1 | 0.001 | 6.308 eV |
| ▸ | S28 | B2 | 0.000 | 6.331 eV |
| ▸ | S29 | A2 | 0.000 | 6.337 eV |
| ▸ | S30 | A2 | 0.000 | 6.455 eV |
| ▸ | S31 | A1 | 0.001 | 6.466 eV |
| ▸ | S32 | B1 | 0.005 | 6.467 eV |
| ▸ | S33 | A1 | 0.001 | 6.496 eV |
| ▸ | S34 | B2 | 0.000 | 6.500 eV |
| ▸ | S35 | B2 | 0.006 | 6.590 eV |
| ▸ | S36 | B1 | 0.006 | 6.644 eV |
| ▸ | S37 | A2 | 0.000 | 6.710 eV |
| ▸ | S38 | B2 | 0.000 | 6.755 eV |
| ▸ | S39 | A2 | 0.000 | 6.758 eV |
| ▸ | S40 | A1 | 0.259 | 6.848 eV |
| ▸ | S41 | B2 | 0.000 | 6.849 eV |
| ▸ | S42 | A2 | 0.000 | 6.864 eV |
| ▸ | S43 | B2 | 0.002 | 6.882 eV |
| ▸ | S44 | A2 | 0.000 | 6.930 eV |
| ▸ | S45 | B1 | 0.005 | 6.934 eV |
| ▸ | S46 | A1 | 0.076 | 6.963 eV |
| ▸ | S47 | A2 | 0.000 | 7.069 eV |
| ▸ | S48 | A2 | 0.000 | 7.072 eV |
| ▸ | S49 | A1 | 0.000 | 7.091 eV |
| ▸ | S50 | B1 | 0.062 | 7.100 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -75102.53
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 12:08:25
Added 2026-08-20 13:56:54
Legacy ID None
System
Full Name Quinquethiophene
Short Name 5T
PubChem CID 395508
Formula C20H12S5
Mass 412.6 u
Point Group C2v
Orientation xz
Aliases
2,2':5',2'':5'',2''':5''',2''''-Quinquethiophene
2,5-bis[5-(2-thienyl)-2-thienyl]thiophene
I<<-Quinquethiophene
| cent-Quinquethiophene
|A-Quinquethiophene
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 |
|---|---|---|---|---|---|---|---|
| 22 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 15 | |
| 170 | 6-31G* | NWChem | -1.0 | 0.5 | 169 | ||
| 757 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 881 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1040 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 104 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 102 | |
| 63 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 60 | |
| 610 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 623 | |
| 649 | 6-31G* | NWChem | 0.0 | 0.0 | 664 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix