REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A1 | 0 | -1.077 eV | ||
| LUMO+2 | B2 | 0 | -1.399 eV | ||
| LUMO+1 | B1 | 0 | -1.468 eV | ||
| LUMO ● | A1 | 0 | -1.868 eV | ||
| HOMO ● | A2 | 2 | -6.369 eV | ||
| HOMO-1 | B2 | 2 | -6.498 eV | ||
| HOMO-2 | B1 | 2 | -6.929 eV | ||
| HOMO-3 | A1 | 2 | -7.292 eV | ||
| HOMO-4 | A2 | 2 | -8.261 eV | ||
| HOMO-5 | B2 | 2 | -8.301 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -35220.09
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:13:15
Added 2026-07-23 15:46:26
Legacy ID 468
System
Full Name Pentacene_TCNE
Short Name 5A_TCNE
Formula C28H14N4
Mass 406.4 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 457 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 468 |
Input File
Output File
Coefficients
Serving Binaries