REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | 0.693 eV | ||
| LUMO+2 | Au | 0 | -0.015 eV | ||
| LUMO+1 | B2g | 0 | -0.661 eV | ||
| LUMO ● | B1u | 0 | -1.263 eV | ||
| HOMO ● | B3g | 2 | -6.207 eV | ||
| HOMO-1 | Au | 2 | -6.991 eV | ||
| HOMO-2 | B2g | 2 | -7.160 eV | ||
| HOMO-3 | B1u | 2 | -7.934 eV | ||
| HOMO-4 | B1g | 2 | -9.050 eV | ||
| HOMO-5 | Ag | 2 | -9.409 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -12611.48
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 08:08:00
Added 2026-07-28 06:46:05
Legacy ID None
System
Full Name Biphenyl
Short Name 2P
Formula C12H10
Mass 154.2 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 |
|---|---|---|---|---|---|---|---|
| 9 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 2 | |
| 157 | 6-31G* | NWChem | -1.0 | 0.5 | 156 | ||
| 740 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 978 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1027 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 91 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 89 | |
| 132 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 130 | |
| 50 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 47 | |
| 210 | 6-31G* | NWChem | 0.0 | 0.0 | 210 | ||
| 585 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 598 | |
| 625 | 6-31G* | NWChem | 0.0 | 0.0 | 639 |
Input File
Output File
Coefficients
Serving Binaries