Naphthalenetetracarboxylic-dianhydride (C14H4O6) - #643

PBE0 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -1.336 eV
LUMO+2 B3g 0 -1.786 eV
LUMO+1 B1u 0 -2.401 eV
LUMO ● B2g 0 -3.952 eV
HOMO ● Au 2 -7.968 eV
HOMO-1 B1g 2 -8.653 eV
HOMO-2 B1u 2 -8.668 eV
HOMO-3 B3u 2 -8.812 eV
HOMO-4 Ag 2 -9.201 eV
HOMO-5 B2u 2 -9.510 eV

Calculation

XC Functional PBE0

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -26836.54

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 14:14:26

Added 2026-07-23 15:47:24

Legacy ID 658

System

Full Name Naphthalenetetracarboxylic-dianhydride

Short Name NTCDA

Formula C14H4O6

Mass 268.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Naphthalenetetracarboxylic-dianhydride

  1. Quantitative analysis of photoelectron angular distribution of single-domain organic monolayer film: NTCDA on GeS(001)

    S. Kera, S. Tanaka, H. Yamane, D. Yoshimura, K. Okudaira, K. Seki, and N. Ueno

    Chem. Phys. 325, 113 (2006)

    doi.org/10.1016/j.chemphys.2005.10.023

  2. Orbital Density Reconstruction for Molecules

    M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, and K. Shimada

    Phys. Rev. Lett. 107(19), 193002 (2011)

    doi.org/10.1103/physrevlett.107.193002

  3. Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100)

    M. Wießner, J. Kübert, V. Feyer, P. Puschnig, A. Schöll, and F. Reinert

    Phys. Rev. B 88, 075437 (2013)

    doi.org/10.1103/physrevb.88.075437

  4. Substrate-mediated band-dispersion of electronic states in adsorbed molecules

    M. Wießner, J. Ziroff, F. Forster, M. Arita, K. Shimada, P. Puschnig, A. Schöll, and F. Reinert

    Nature Communications 4, 1514 (2013)

    doi.org/10.1038/ncomms2522

  5. Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

    M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, and S. Kümmel

    New J. Phys. 16, 103005 (2014)

    doi.org/10.1088/1367-2630/16/10/103005

  6. 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)

    doi.org/10.1103/physrevlett.114.166405

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
32 B3LYP 6-31G* NWChem 0.0 0.0 25
180 6-31G* NWChem -1.0 0.5 179
771 cc-pVTZ NWChem 0.0 0.0
988 cc-pVTZ Orca 0.0 0.0
1049 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
114 HSE06 6-31G* NWChem 0.0 0.0 112
73 PBE 6-31G* NWChem 0.0 0.0 70
604 PBE0 6-31G* NWChem 0.0 0.0 617
643 6-31G* NWChem 0.0 0.0 658

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM