C60 (C60) - #1005

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

ORBITALS

LUMO+3 B1g 0 -2.279 eV
LUMO+2 B3u 0 -3.510 eV
LUMO+1 B2u 0 -3.510 eV
LUMO B1u 0 -3.510 eV
HOMO Au 2 -6.244 eV
HOMO-1 Au 2 -6.244 eV
HOMO-2 B2u 2 -6.244 eV
HOMO-3 B1u 2 -6.244 eV
HOMO-4 B3u 2 -6.244 eV
HOMO-5 B1g 2 -7.594 eV

Calculation


XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -62190.86

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:46:04

Legacy ID None

System


Full Name C60

Short Name C60

Formula C60

Mass 720.7 u

Point Group Cs

Orientation zy

Further Reading

Further Reading C60

  1. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

    N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari

    Phys. Rev. Lett. 114(16), 166405 (2015)

  2. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

    P. Wopperer, U. De Giovannini, and A. Rubio

    The European Physical Journal B 90(3), 51 (2017)

  3. Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface

    C. Metzger, M. Graus, M. Grimm, G. Zamborlini, V. Feyer, M. Schwendt, D. Lüftner, P. Puschnig, A. Schöll, and F. Reinert

    Phys. Rev. B 101(16), 165421 (2020)

  4. Signatures of an atomic crystal in the band structure of a C₆₀ thin film

    N. Haag, D. Lüftner, F. Haag, J. Seidel, L. L. Kelly, G. Zamborlini, M. Jugovac, V. Feyer, M. Aeschlimann, P. Puschnig, M. Cinchetti, and B. Stadtmüller

    Phys. Rev. B 101(16), 165422 (2020)

  5. Disentangling the multiorbital contributions of excitons by photoemission exciton tomography

    W. Bennecke, A. Windischbacher, D. Schmitt, J. P. Bange, R. Hemm, C. S. Kern, G. D?Avino, X. Blase, D. Steil, S. Steil, M. Aeschlimann, B. Stadtmüller, M. Reutzel, P. Puschnig, G. S. M. Jansen, and S. Mathias

    Nature Communications 15(1), 1804 (2024)

Geometry


Substrate

Light


Energy Mode
Polarization
Handedness

Momentum Space


k-Path


Detector


Real Space


Spectrum


Broadening
Energy Axis
Peak Scaling

Units


Energy Unit

Atoms


Visibility


Orbital


Intensity Scale
Lobe Colours
Density

Scene


Hemisphere
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

ENERGY SPECTRUM