TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 2.024 | 4.048 eV |
| ▸ | S2 | B1g | 0.000 | 4.556 eV |
| ▸ | S3 | B3u | 0.002 | 4.833 eV |
| ▸ | S4 | Ag | 0.000 | 5.108 eV |
| ▸ | S5 | B1g | 0.000 | 5.120 eV |
| ▸ | S6 | B3u | 0.014 | 5.186 eV |
| ▸ | S7 | Ag | 0.000 | 5.525 eV |
| ▸ | S8 | B1g | 0.000 | 5.682 eV |
| ▸ | S9 | B2u | 0.045 | 5.973 eV |
| ▸ | S10 | B3u | 0.004 | 5.980 eV |
| ▸ | S11 | B1g | 0.000 | 6.338 eV |
| ▸ | S12 | B2u | 0.003 | 6.406 eV |
| ▸ | S13 | B3u | 0.002 | 6.423 eV |
| ▸ | S14 | B2u | 2.043 | 6.504 eV |
| ▸ | S15 | Ag | 0.000 | 6.527 eV |
| ▸ | S16 | Au | 0.000 | 6.660 eV |
| ▸ | S17 | B3u | 0.399 | 6.663 eV |
| ▸ | S18 | B1g | 0.000 | 6.758 eV |
| ▸ | S19 | Ag | 0.000 | 6.846 eV |
| ▸ | S20 | B3g | 0.000 | 6.847 eV |
| ▸ | S21 | B3u | 0.024 | 6.878 eV |
| ▸ | S22 | B2u | 0.308 | 6.925 eV |
| ▸ | S23 | B1g | 0.000 | 7.000 eV |
| ▸ | S24 | B3u | 0.013 | 7.023 eV |
| ▸ | S25 | B2g | 0.000 | 7.035 eV |
| ▸ | S26 | B1u | 0.000 | 7.051 eV |
| ▸ | S27 | B2u | 0.019 | 7.075 eV |
| ▸ | S28 | B1g | 0.000 | 7.082 eV |
| ▸ | S29 | Ag | 0.000 | 7.136 eV |
| ▸ | S30 | Au | 0.000 | 7.268 eV |
| ▸ | S31 | B1u | 0.002 | 7.294 eV |
| ▸ | S32 | B3g | 0.000 | 7.306 eV |
| ▸ | S33 | Ag | 0.000 | 7.311 eV |
| ▸ | S34 | Ag | 0.000 | 7.382 eV |
| ▸ | S35 | B2u | 0.048 | 7.395 eV |
| ▸ | S36 | B2u | 0.126 | 7.456 eV |
| ▸ | S37 | B3g | 0.000 | 7.476 eV |
| ▸ | S38 | Au | 0.000 | 7.509 eV |
| ▸ | S39 | B1g | 0.000 | 7.526 eV |
| ▸ | S40 | B3g | 0.000 | 7.536 eV |
| ▸ | S41 | B2g | 0.000 | 7.575 eV |
| ▸ | S42 | Ag | 0.000 | 7.673 eV |
| ▸ | S43 | B1u | 0.004 | 7.674 eV |
| ▸ | S44 | B3u | 0.581 | 7.687 eV |
| ▸ | S45 | B1u | 0.000 | 7.716 eV |
| ▸ | S46 | B2u | 0.371 | 7.724 eV |
| ▸ | S47 | B1g | 0.000 | 7.760 eV |
| ▸ | S48 | Au | 0.000 | 7.778 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25168.10
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 10:29:20
Added 2026-08-20 13:54:56
Legacy ID None
System
Full Name Quaterphenyl
Short Name 4P
PubChem CID 8677
Formula C24H18
Mass 306.4 u
Point Group D2h
Orientation yx
Further Reading
Aliases
1,1'-Biphenyl, 4,4'-diphenyl-
1,1':4',1'':4'',1'''-Quaterphenyl
1,1':4',1'':4'',1'''Quaterphenyl
4,4'-Diphenylbiphenyl
4,4'Diphenylbiphenyl
4-((1,1'-biphenyl)-4-yl)-1,1'-biphenyl
4-{[1,1'-biphenyl]-4-yl}-1,1'-biphenyl
p-Quaterphenyl
pTetraphenyl
Quadriphenyl
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 |
|---|---|---|---|---|---|---|---|
| 11 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 4 | |
| 159 | 6-31G* | NWChem | -1.0 | 0.5 | 158 | ||
| 742 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 873 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1031 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 93 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 91 | |
| 134 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 132 | |
| 52 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 49 | |
| 587 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 600 | |
| 627 | 6-31G* | NWChem | 0.0 | 0.0 | 641 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix