REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.566 eV | ||
| LUMO+2 | Au | 0 | -2.063 eV | ||
| LUMO+1 | B3g | 0 | -2.657 eV | ||
| LUMO ● | B1u | 0 | -3.736 eV | ||
| HOMO ● | B2g | 2 | -5.081 eV | ||
| HOMO-1 | Au | 2 | -6.009 eV | ||
| HOMO-2 | B2g | 2 | -6.875 eV | ||
| HOMO-3 | Au | 2 | -7.598 eV | ||
| HOMO-4 | B3g | 2 | -7.716 eV | ||
| HOMO-5 | B1u | 2 | -7.985 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -80004.32
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:15:19
Added 2026-07-23 15:45:09
Legacy ID 220
System
Full Name Perfluoroheptacene
Short Name 7A_F
Formula C30F18
Mass 702.3 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 |
|---|---|---|---|---|---|---|---|
| 220 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 220 | |
| 520 | 6-31G* | NWChem | 0.0 | 1.0 | 531 | ||
| 847 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 965 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries