REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -0.312 eV | ||
| LUMO+2 | B2g | 0 | -0.360 eV | ||
| LUMO+1 | Au | 0 | -0.797 eV | ||
| LUMO ● | B1u | 0 | -1.644 eV | ||
| HOMO ● | B3g | 2 | -5.867 eV | ||
| HOMO-1 | B2g | 2 | -6.986 eV | ||
| HOMO-2 | Au | 2 | -7.095 eV | ||
| HOMO-3 | B1u | 2 | -7.100 eV | ||
| HOMO-4 | B2g | 2 | -7.224 eV | ||
| HOMO-5 | B3g | 2 | -8.299 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -18900.88
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 08:08:34
Added 2026-07-28 06:46:11
Legacy ID None
System
Full Name Terphenyl
Short Name 3P
Formula C18H14
Mass 230.3 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 |
|---|---|---|---|---|---|---|---|
| 10 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 3 | |
| 158 | 6-31G* | NWChem | -1.0 | 0.5 | 157 | ||
| 741 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 872 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1030 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 92 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 90 | |
| 133 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 131 | |
| 51 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 48 | |
| 586 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 599 | |
| 626 | 6-31G* | NWChem | 0.0 | 0.0 | 640 |
Input File
Output File
Coefficients
Serving Binaries