REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E | 0 | -0.915 eV | ||
| LUMO+2 | E | 0 | -0.915 eV | ||
| LUMO+1 | E | 0 | -2.579 eV | ||
| LUMO ● | E | 0 | -2.579 eV | ||
| HOMO ● | A2 | 2 | -5.302 eV | ||
| HOMO-1 | E | 2 | -6.941 eV | ||
| HOMO-2 | E | 2 | -6.941 eV | ||
| HOMO-3 | A1 | 2 | -7.083 eV | ||
| HOMO-4 | E | 2 | -7.240 eV | ||
| HOMO-5 | E | 2 | -7.240 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -47224.97
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:33:50
Added 2026-07-23 15:46:38
Legacy ID 506
System
Full Name Chloro-boron-subphthalocyanine
Short Name ClBsubPc
Formula C24H12BClN6
Mass 430.7 u
Point Group C3v
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 |
|---|---|---|---|---|---|---|---|
| 495 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 506 |
Input File
Output File
Coefficients
Serving Binaries