REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.431 eV | ||
| LUMO+2 | B3g | 0 | -0.660 eV | ||
| LUMO+1 | Au | 0 | -1.664 eV | ||
| LUMO ● | B1u | 0 | -2.600 eV | ||
| HOMO ● | B2g | 2 | -5.952 eV | ||
| HOMO-1 | Au | 2 | -7.526 eV | ||
| HOMO-2 | B3g | 2 | -7.586 eV | ||
| HOMO-3 | B2g | 2 | -8.514 eV | ||
| HOMO-4 | B1u | 2 | -8.573 eV | ||
| HOMO-5 | B3g | 2 | -10.113 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -41681.61
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:14:23
Added 2026-07-23 15:45:08
Legacy ID 216
System
Full Name Perfluoroanthracene
Short Name 3A_F
Formula C14F10
Mass 358.1 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 216 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 216 | |
| 516 | 6-31G* | NWChem | 0.0 | 1.0 | 527 | ||
| 843 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1019 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 692 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 708 |
Input File
Output File
Coefficients
Serving Binaries