REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 2.190 eV | ||
| LUMO+2 | A' | 0 | 1.002 eV | ||
| LUMO+1 | A" | 0 | 0.754 eV | ||
| LUMO ● | A" | 0 | -0.774 eV | ||
| HOMO ● | A" | 2 | -5.855 eV | ||
| HOMO-1 | A' | 2 | -6.659 eV | ||
| HOMO-2 | A' | 2 | -7.028 eV | ||
| HOMO-3 | A" | 2 | -7.872 eV | ||
| HOMO-4 | A" | 2 | -8.786 eV | ||
| HOMO-5 | A" | 2 | -10.482 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -10746.03
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:02:17
Added 2026-07-23 15:46:16
Legacy ID 429
System
Full Name Cytosine
Short Name cytosine
Formula C4H5N3O
Mass 111.1 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 |
|---|---|---|---|---|---|---|---|
| 419 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 429 |
Input File
Output File
Coefficients
Serving Binaries