REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.964 eV | ||
| LUMO+2 | A1 | 0 | -1.128 eV | ||
| LUMO+1 | A1 | 0 | -1.157 eV | ||
| LUMO ● | B2 | 0 | -1.535 eV | ||
| HOMO ● | B1 | 2 | -7.193 eV | ||
| HOMO-1 | A2 | 2 | -7.516 eV | ||
| HOMO-2 | B2 | 2 | -7.628 eV | ||
| HOMO-3 | A1 | 2 | -7.706 eV | ||
| HOMO-4 | A2 | 2 | -9.435 eV | ||
| HOMO-5 | A1 | 2 | -9.463 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -26858.50
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:11:48
Added 2026-07-23 15:46:25
Legacy ID 461
System
Full Name Anthracene_TCNE
Short Name 3A_TCNE
Formula C20H10N4
Mass 306.3 u
Point Group C2v
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 450 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 461 |
Input File
Output File
Coefficients
Serving Binaries