REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.891 eV | ||
| LUMO+2 | B | 0 | -1.451 eV | ||
| LUMO+1 | A | 0 | -2.531 eV | ||
| LUMO ● | B | 0 | -2.918 eV | ||
| HOMO ● | B | 2 | -6.192 eV | ||
| HOMO-1 | A | 2 | -6.234 eV | ||
| HOMO-2 | B | 2 | -6.626 eV | ||
| HOMO-3 | A | 2 | -6.644 eV | ||
| HOMO-4 | A | 2 | -6.906 eV | ||
| HOMO-5 | B | 2 | -6.964 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -27101.89
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:06:14
Added 2026-07-23 15:47:37
Legacy ID 690
System
Full Name P2O_Ag110_mode22_delta_0.05
Short Name P2O_Ag110_mode22_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 |
|---|---|---|---|---|---|---|---|
| 675 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 690 |
Input File
Output File
Coefficients
Serving Binaries