Naphthalenetetracarboxylic-dianhydride (C14H4O6) - #771

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 -1.713 eV
LUMO+2 B3g 0 -2.184 eV
LUMO+1 B1u 0 -2.794 eV
LUMO ● B2g 0 -4.226 eV
HOMO ● Au 2 -7.929 eV
HOMO-1 B1g 2 -8.563 eV
HOMO-2 B1u 2 -8.606 eV
HOMO-3 B3u 2 -8.717 eV
HOMO-4 Ag 2 -9.119 eV
HOMO-5 B2u 2 -9.405 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -26875.27

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-28 16:01:54

Added 2026-07-29 09:41:00

Legacy ID None

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