REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.531 eV | ||
| LUMO+2 | A' | 0 | 1.345 eV | ||
| LUMO+1 | A" | 0 | 0.565 eV | ||
| LUMO ● | A" | 0 | -0.496 eV | ||
| HOMO ● | A" | 2 | -5.587 eV | ||
| HOMO-1 | A' | 2 | -6.927 eV | ||
| HOMO-2 | A" | 2 | -7.265 eV | ||
| HOMO-3 | A' | 2 | -7.345 eV | ||
| HOMO-4 | A" | 2 | -7.694 eV | ||
| HOMO-5 | A' | 2 | -8.028 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -14763.20
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:02:09
Added 2026-07-23 15:46:16
Legacy ID 428
System
Full Name Guanine
Short Name guanine
Formula C5H5N5O
Mass 151.1 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 418 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 428 |
Input File
Output File
Coefficients
Serving Binaries