REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.343 eV | ||
| LUMO+2 | B1u | 0 | 0.190 eV | ||
| LUMO+1 | B2g | 0 | -1.384 eV | ||
| LUMO ● | B3g | 0 | -1.903 eV | ||
| HOMO ● | Au | 2 | -6.463 eV | ||
| HOMO-1 | B1u | 2 | -7.496 eV | ||
| HOMO-2 | B2g | 2 | -8.235 eV | ||
| HOMO-3 | B3g | 2 | -8.973 eV | ||
| HOMO-4 | B2u | 2 | -10.512 eV | ||
| HOMO-5 | B1g | 2 | -10.558 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -32100.84
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:14:12
Added 2026-07-23 15:45:08
Legacy ID 215
System
Full Name Perfluoronaphthalene
Short Name 2A_F
Formula C10F8
Mass 272.1 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 |
|---|---|---|---|---|---|---|---|
| 215 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 215 | |
| 515 | 6-31G* | NWChem | 0.0 | 1.0 | 526 | ||
| 842 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1018 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 691 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 707 |
Input File
Output File
Coefficients
Serving Binaries