REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | None | 0 | -1.167 eV | ||
| LUMO+2 | None | 0 | -1.318 eV | ||
| LUMO+1 | None | 0 | -2.025 eV | ||
| LUMO ● | None | 0 | -4.196 eV | ||
| HOMO ● | None | 2 | -5.451 eV | ||
| HOMO-1 | None | 2 | -6.873 eV | ||
| HOMO-2 | None | 2 | -7.494 eV | ||
| HOMO-3 | None | 2 | -7.758 eV | ||
| HOMO-4 | None | 2 | -8.467 eV | ||
| HOMO-5 | None | 2 | -8.484 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31037.96
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:13:29
Added 2026-07-23 15:46:26
Legacy ID 469
System
Full Name Tetracene+_TCNE-
Short Name 4A+_TCNE-
Formula C24H12N4
Mass 356.4 u
Point Group
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 |
|---|---|---|---|---|---|---|---|
| 458 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 469 |
Input File
Output File
Coefficients
Serving Binaries