REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1g | 0 | -1.244 eV | ||
| LUMO+2 | B1u | 0 | -2.669 eV | ||
| LUMO+1 | B2u | 0 | -2.669 eV | ||
| LUMO ● | B3u | 0 | -2.669 eV | ||
| HOMO ● | B1u | 2 | -7.556 eV | ||
| HOMO-1 | B3u | 2 | -7.556 eV | ||
| HOMO-2 | B2u | 2 | -7.556 eV | ||
| HOMO-3 | Au | 2 | -7.556 eV | ||
| HOMO-4 | Au | 2 | -7.556 eV | ||
| HOMO-5 | B1g | 2 | -9.062 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -62191.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 18:13:28
Added 2026-09-15 07:34:04
Legacy ID None
System
Full Name C60
Short Name C60
Formula C60
Mass 720.7 u
Point Group Cs
Orientation xy
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 | |||
| 2110 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix