REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.010 eV | ||
| LUMO+2 | B2g | 0 | -0.276 eV | ||
| LUMO+1 | B3g | 0 | -0.442 eV | ||
| LUMO ● | B1u | 0 | -1.480 eV | ||
| HOMO ● | B3g | 2 | -5.690 eV | ||
| HOMO-1 | B1u | 2 | -6.616 eV | ||
| HOMO-2 | Au | 2 | -7.018 eV | ||
| HOMO-3 | B2g | 2 | -7.075 eV | ||
| HOMO-4 | Au | 2 | -7.173 eV | ||
| HOMO-5 | B2g | 2 | -7.262 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -25151.50
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:02:40
Added 2026-07-23 15:47:12
Legacy ID 600
System
Full Name Quaterphenyl
Short Name 4P
Formula C24H18
Mass 306.4 u
Point Group D2h
Orientation yx
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 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