REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.428 eV | ||
| LUMO+2 | A | 0 | -0.869 eV | ||
| LUMO+1 | A | 0 | -1.021 eV | ||
| LUMO ● | A | 0 | -1.873 eV | ||
| HOMO ● | A | 1 | -4.932 eV | ||
| HOMO-1 | A | 1 | -5.937 eV | ||
| HOMO-2 | A | 1 | -5.944 eV | ||
| HOMO-3 | A | 1 | -6.049 eV | ||
| HOMO-4 | A | 1 | -6.795 eV | ||
| HOMO-5 | A | 1 | -6.938 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.5
Total Energy [eV] -34552.17
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:46:33
Legacy ID None
System
Full Name Bisdiphenylene-phenylallyl radical
Short Name BDPA
Formula C33H21
Mass 417.5 u
Point Group C2
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 723 | B3LYP | 6-31G* | NWChem | 0.0 | 0.5 | 739 | |
| 724 | 6-31G* | NWChem | 1.0 | 0.0 | 740 | ||
| 725 | 6-31G* | NWChem | -1.0 | 0.0 | 741 | ||
| 823 | cc-pVTZ | NWChem | 0.0 | 0.5 | |||
| 1011 | cc-pVTZ | Orca | 0.0 | 0.5 |
Input File
Output File
Coefficients
Serving Binaries