REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.673 eV | ||
| LUMO+2 | A' | 0 | 0.132 eV | ||
| LUMO+1 | A" | 0 | -0.549 eV | ||
| LUMO ● | A" | 0 | -2.057 eV | ||
| HOMO ● | A" | 2 | -4.323 eV | ||
| HOMO-1 | A' | 2 | -5.728 eV | ||
| HOMO-2 | A" | 2 | -5.889 eV | ||
| HOMO-3 | A' | 2 | -6.042 eV | ||
| HOMO-4 | A" | 2 | -6.180 eV | ||
| HOMO-5 | A' | 2 | -6.791 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -25509.34
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:08:04
Added 2026-07-23 15:46:22
Legacy ID 449
System
Full Name Guanine-cytosine_h0.3
Short Name GC_pair_H0.3
Formula C9H10N8O2
Mass 262.2 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 439 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 449 |
Input File
Output File
Coefficients
Serving Binaries