REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | 2.939 eV | ||
| LUMO+2 | B2 | 0 | 2.739 eV | ||
| LUMO+1 | A1 | 0 | 2.500 eV | ||
| LUMO ● | B3 | 0 | 0.969 eV | ||
| HOMO ● | B1 | 1 | 0.365 eV | ||
| HOMO-1 | B3 | 1 | -2.291 eV | ||
| HOMO-2 | B1 | 1 | -2.337 eV | ||
| HOMO-3 | B2 | 1 | -3.506 eV | ||
| HOMO-4 | A1 | 1 | -3.623 eV | ||
| HOMO-5 | B2 | 1 | -3.835 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -169374.61
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:49:51
Added 2026-07-23 15:44:51
Legacy ID 181
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