Benzene (C6H6) - #976

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2u 0 2.002 eV
LUMO+2 Ag 0 1.151 eV
LUMO+1 B1u 0 -0.240 eV
LUMO ● Au 0 -0.240 eV
HOMO ● B2g 2 -6.937 eV
HOMO-1 B3g 2 -6.937 eV
HOMO-2 Ag 2 -9.368 eV
HOMO-3 B1g 2 -9.368 eV
HOMO-4 B1u 2 -10.037 eV
HOMO-5 B2u 2 -11.472 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -6317.91

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:39:11

Legacy ID None

System

Full Name Benzene

Short Name 1P

Formula C6H6

Mass 78.1 u

Point Group D6h

Orientation xy

Further Reading

Further Reading Benzene

  1. Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

    U. De Giovannini, D. Varsano, M. A. L. Marques, H. Appel, E. K. U. Gross, and A. Rubio

    Phys. Rev. A 85(6), 062515 (2012)

    doi.org/10.1103/physreva.85.062515

  2. Predicting photoemission intensities and angular distributions with real-time density-functional theory

    M. Dauth and S. Kümmel

    Phys. Rev. A 93(2), 022502 (2016)

    doi.org/10.1103/physreva.93.022502

  3. Can photoemission tomography be useful for small, strongly-interacting adsorbate systems?

    L. Egger, B. Kollmann, P. Hurdax, D. Lüftner, X. Yang, S. Weiß, A. Gottwald, M. Richter, G. Koller, S. Soubatch, F. S. Tautz, P. Puschnig, and M. G. Ramsey

    New J. Phys. 21, 043003 (2019)

    doi.org/10.1088/1367-2630/ab0781

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
1 B3LYP 6-31G* NWChem 0.0 0.0 1
4 6-31G* NWChem -1.0 0.5 155
6 6-31G* NWChem 0.0 0.0 458
729 cc-pVTZ NWChem 0.0 0.0
976 cc-pVTZ Orca 0.0 0.0
3 HSE06 6-31G* NWChem 0.0 0.0 88
2 PBE 6-31G* NWChem 0.0 0.0 46
5 def2-SVP NWChem 0.0 0.0 317
7 PBE0 6-31G* NWChem 0.0 0.0 597
8 6-31G* NWChem 0.0 0.0 638

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM