REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -1.829 eV | ||
| LUMO+2 | A' | 0 | -3.042 eV | ||
| LUMO+1 | A" | 0 | -3.042 eV | ||
| LUMO ● | A' | 0 | -3.043 eV | ||
| HOMO ● | A" | 2 | -6.026 eV | ||
| HOMO-1 | A' | 2 | -6.026 eV | ||
| HOMO-2 | A" | 2 | -6.026 eV | ||
| HOMO-3 | A' | 2 | -6.026 eV | ||
| HOMO-4 | A" | 2 | -6.027 eV | ||
| HOMO-5 | A' | 2 | -7.350 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -62208.17
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:13:22
Added 2026-07-23 15:45:08
Legacy ID 213
System
Full Name C60
Short Name C60
Formula C60
Mass 720.7 u
Point Group Cs
Orientation zy
Further Reading
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 |
|---|---|---|---|---|---|---|---|
| 213 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 213 | |
| 1005 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries