REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -1.146 eV | ||
| LUMO+2 | B2g | 0 | -2.168 eV | ||
| LUMO+1 | B1u | 0 | -2.431 eV | ||
| LUMO ● | B3g | 0 | -3.779 eV | ||
| HOMO ● | Au | 2 | -5.588 eV | ||
| HOMO-1 | B2g | 2 | -6.694 eV | ||
| HOMO-2 | Au | 2 | -7.684 eV | ||
| HOMO-3 | B1u | 2 | -8.207 eV | ||
| HOMO-4 | B2g | 2 | -8.462 eV | ||
| HOMO-5 | B3g | 2 | -8.641 eV |
Calculation
XC Functional PBE0
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -70379.90
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:57:59
Added 2026-07-23 15:47:45
Legacy ID 711
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