REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2g | 0 | 0.495 eV | ||
| LUMO+2 | Au | 0 | 0.250 eV | ||
| LUMO+1 | B3g | 0 | -0.107 eV | ||
| LUMO ● | B1u | 0 | -0.946 eV | ||
| HOMO ● | B3g | 2 | -6.809 eV | ||
| HOMO-1 | B1u | 2 | -7.618 eV | ||
| HOMO-2 | B2g | 2 | -8.470 eV | ||
| HOMO-3 | Au | 2 | -8.516 eV | ||
| HOMO-4 | B3g | 2 | -8.569 eV | ||
| HOMO-5 | B2g | 2 | -8.604 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31454.11
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 10:35:05
Added 2026-08-20 13:55:11
Legacy ID None
System
Full Name Quinquephenyl
Short Name 5P
PubChem CID 137813
Formula C30H22
Mass 382.5 u
Point Group D2h
Orientation yx
Further Reading
Aliases
1,1':4',1'':4'',1''':4''',1''''-Quinquephenyl
1-phenyl-4-[4-(4-phenylphenyl)phenyl]benzene
1~1~,2~1~:2~4~,3~1~:3~4~,4~1~:4~4~,5~1~-Quinquephenyl
4-{[1,1'-BIPHENYL]-4-YL}-4'-PHENYL-1,1'-BIPHENYL
p-Pentaphenyl
p-Quinquephenyl
p-Quinquiphenyl
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 12 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 5 | |
| 160 | 6-31G* | NWChem | -1.0 | 0.5 | 159 | ||
| 743 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 874 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1032 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 94 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 92 | |
| 135 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 133 | |
| 53 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 50 | |
| 588 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 601 | |
| 628 | 6-31G* | NWChem | 0.0 | 0.0 | 642 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix