REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.808 eV | ||
| LUMO+2 | B | 0 | -1.494 eV | ||
| LUMO+1 | A | 0 | -2.396 eV | ||
| LUMO ● | B | 0 | -3.084 eV | ||
| HOMO ● | B | 2 | -6.178 eV | ||
| HOMO-1 | A | 2 | -6.192 eV | ||
| HOMO-2 | A | 2 | -6.705 eV | ||
| HOMO-3 | B | 2 | -6.795 eV | ||
| HOMO-4 | B | 2 | -7.024 eV | ||
| HOMO-5 | A | 2 | -7.043 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -27101.99
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:07:17
Added 2026-07-23 15:47:37
Legacy ID 695
System
Full Name P2O_Ag110_mode30_delta_0.05
Short Name P2O_Ag110_mode30_delta_0.05
Formula C22H12O2
Mass 308.3 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 680 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 695 |
Input File
Output File
Coefficients
Serving Binaries