REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | -0.846 eV | ||
| LUMO+2 | A" | 0 | -0.942 eV | ||
| LUMO+1 | A' | 0 | -1.250 eV | ||
| LUMO ● | A' | 0 | -1.453 eV | ||
| HOMO ● | A' | 1 | -5.184 eV | ||
| HOMO-1 | A" | 1 | -7.310 eV | ||
| HOMO-2 | A' | 1 | -7.415 eV | ||
| HOMO-3 | A" | 1 | -7.521 eV | ||
| HOMO-4 | A' | 1 | -7.877 eV | ||
| HOMO-5 | A' | 1 | -8.890 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -26856.94
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:12:22
Added 2026-07-23 15:46:25
Legacy ID 464
System
Full Name Anthracene+_TCNE-
Short Name 3A+_TCNE-_1T
Formula C20H10N4
Mass 306.3 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 |
|---|---|---|---|---|---|---|---|
| 452 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 463 | |
| 453 | 6-31G* | NWChem | 0.0 | 1.0 | 464 |
Input File
Output File
Coefficients
Serving Binaries