Anthracene (C14H10) - #504

B3LYP 6-31G* q = 0 2S+1 = 3

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2g 0 1.496 eV
LUMO+2 B1u 0 0.812 eV
LUMO+1 B3g 0 -0.152 eV
LUMO ● Au 0 -0.331 eV
HOMO ● B1u 1 -3.081 eV
HOMO-1 B2g 1 -5.828 eV
HOMO-2 B3g 1 -6.606 eV
HOMO-3 Au 1 -7.193 eV
HOMO-4 B2g 1 -8.472 eV
HOMO-5 B1u 1 -8.512 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 1.0

Total Energy [eV] -14678.93

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 13:36:06

Added 2026-07-23 15:46:41

Legacy ID 515

System

Full Name Anthracene

Short Name 3A

Formula C14H10

Mass 178.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Anthracene

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

  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)

    doi.org/10.1140/epjb/e2017-70548-3

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
16 B3LYP 6-31G* NWChem 0.0 0.0 9
164 6-31G* NWChem -1.0 0.5 163
451 6-31G* NWChem 0.0 0.0 462
504 6-31G* NWChem 0.0 1.0 515
731 cc-pVTZ NWChem 0.0 0.0
977 cc-pVTZ Orca 0.0 0.0
1034 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
98 HSE06 6-31G* NWChem 0.0 0.0 96
139 OT-RSH 6-31G* NWChem 0.0 0.0 137
57 PBE 6-31G* NWChem 0.0 0.0 54
592 PBE0 6-31G* NWChem 0.0 0.0 605
632 6-31G* NWChem 0.0 0.0 646

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM