REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.090 eV | ||
| LUMO+2 | B3g | 0 | -0.319 eV | ||
| LUMO+1 | B1u | 0 | -1.717 eV | ||
| LUMO ● | B2g | 0 | -1.789 eV | ||
| HOMO ● | B3g | 1 | -4.290 eV | ||
| HOMO-1 | Au | 1 | -6.061 eV | ||
| HOMO-2 | B2g | 1 | -7.178 eV | ||
| HOMO-3 | B1u | 1 | -7.722 eV | ||
| HOMO-4 | Au | 1 | -8.226 eV | ||
| HOMO-5 | B3g | 1 | -8.537 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -51261.00
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:40:12
Added 2026-07-23 15:46:48
Legacy ID 528
System
Full Name Perfluorotetracene
Short Name 4A_F
Formula C18F12
Mass 444.2 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 |
|---|---|---|---|---|---|---|---|
| 217 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 217 | |
| 517 | 6-31G* | NWChem | 0.0 | 1.0 | 528 | ||
| 844 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 962 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 693 | PBE0 | cc-pVTZ | NWChem | 0.0 | 0.0 | 709 |
Input File
Output File
Coefficients
Serving Binaries