REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.814 eV | ||
| LUMO+2 | A1 | 0 | -1.047 eV | ||
| LUMO+1 | B3 | 0 | -2.337 eV | ||
| LUMO ● | B1 | 0 | -2.337 eV | ||
| HOMO ● | B3 | 2 | -5.349 eV | ||
| HOMO-1 | B1 | 2 | -5.349 eV | ||
| HOMO-2 | B2 | 2 | -6.637 eV | ||
| HOMO-3 | A1 | 2 | -6.737 eV | ||
| HOMO-4 | B2 | 2 | -6.932 eV | ||
| HOMO-5 | A1 | 2 | -7.186 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -169333.59
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:23:22
Added 2026-07-23 15:44:32
Legacy ID 114
System
Full Name Dibromo-bianthracene
Short Name DBBA
Formula C28H16Br2
Mass 512.2 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 34 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 27 | |
| 182 | 6-31G* | NWChem | -1.0 | 0.5 | 181 | ||
| 116 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 114 | |
| 75 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 72 |
Input File
Output File
Coefficients
Serving Binaries