REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -0.942 eV | ||
| LUMO+2 | A' | 0 | -1.108 eV | ||
| LUMO+1 | A" | 0 | -1.464 eV | ||
| LUMO ● | A' | 0 | -1.735 eV | ||
| HOMO ● | A" | 2 | -6.452 eV | ||
| HOMO-1 | A' | 2 | -7.020 eV | ||
| HOMO-2 | A' | 2 | -7.531 eV | ||
| HOMO-3 | A" | 2 | -7.548 eV | ||
| HOMO-4 | A" | 2 | -8.303 eV | ||
| HOMO-5 | A' | 2 | -9.171 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31039.29
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:13:01
Added 2026-07-23 15:46:26
Legacy ID 467
System
Full Name Tetracene_TCNE
Short Name 4A_TCNE
Formula C24H12N4
Mass 356.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 456 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 467 |
Input File
Output File
Coefficients
Serving Binaries