REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.833 eV | ||
| LUMO+2 | B3g | 0 | -1.381 eV | ||
| LUMO+1 | B2g | 0 | -1.935 eV | ||
| LUMO ● | B1u | 0 | -2.637 eV | ||
| HOMO ● | B3g | 1 | -4.640 eV | ||
| HOMO-1 | Au | 1 | -5.580 eV | ||
| HOMO-2 | B2g | 1 | -6.421 eV | ||
| HOMO-3 | Au | 1 | -7.356 eV | ||
| HOMO-4 | B1u | 1 | -7.737 eV | ||
| HOMO-5 | B2g | 1 | -8.068 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -70423.10
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:40:49
Added 2026-07-23 15:46:49
Legacy ID 530
System
Full Name Perfluorohexacene
Short Name 6A_F
Formula C26F16
Mass 616.3 u
Point Group D2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 219 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 219 | |
| 519 | 6-31G* | NWChem | 0.0 | 1.0 | 530 | ||
| 846 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 964 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 695 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 711 |
Input File
Output File
Coefficients
Serving Binaries