REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | 2.719 eV | ||
| LUMO+2 | B | 0 | 2.655 eV | ||
| LUMO+1 | A | 0 | 2.439 eV | ||
| LUMO ● | B | 0 | 1.645 eV | ||
| HOMO ● | A | 2 | -0.854 eV | ||
| HOMO-1 | B | 2 | -2.414 eV | ||
| HOMO-2 | B | 2 | -2.450 eV | ||
| HOMO-3 | A | 2 | -2.465 eV | ||
| HOMO-4 | B | 2 | -3.278 eV | ||
| HOMO-5 | A | 2 | -3.501 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.0
Total Energy [eV] -34564.19
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:29:34
Added 2026-07-23 15:47:49
Legacy ID 741
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