REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -0.005 eV | ||
| LUMO+2 | B1u | 0 | -1.389 eV | ||
| LUMO+1 | B2g | 0 | -1.959 eV | ||
| LUMO ● | B3g | 0 | -3.203 eV | ||
| HOMO ● | Au | 2 | -6.016 eV | ||
| HOMO-1 | B2g | 2 | -7.457 eV | ||
| HOMO-2 | B1u | 2 | -8.143 eV | ||
| HOMO-3 | Au | 2 | -8.565 eV | ||
| HOMO-4 | B3g | 2 | -8.943 eV | ||
| HOMO-5 | B2g | 2 | -9.202 eV |
Calculation
XC Functional PBE0
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -51230.86
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:56:33
Added 2026-07-23 15:47:42
Legacy ID 709
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
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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