REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -1.149 eV | ||
| LUMO+2 | A" | 0 | -1.712 eV | ||
| LUMO+1 | A' | 0 | -2.521 eV | ||
| LUMO ● | A' | 0 | -3.937 eV | ||
| HOMO ● | A' | 2 | -5.402 eV | ||
| HOMO-1 | A" | 2 | -6.581 eV | ||
| HOMO-2 | A' | 2 | -6.866 eV | ||
| HOMO-3 | A" | 2 | -7.242 eV | ||
| HOMO-4 | A' | 2 | -7.969 eV | ||
| HOMO-5 | A' | 2 | -8.347 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -35218.82
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:13:49
Added 2026-07-23 15:46:27
Legacy ID 470
System
Full Name Pentacene+_TCNE-
Short Name 5A+_TCNE-
Formula C28H14N4
Mass 406.4 u
Point Group Cs
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 459 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 470 |
Input File
Output File
Coefficients
Serving Binaries