Tetracyanoquinodimethane (C12H4N4) - #619

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Ag 0 -0.832 eV
LUMO+2 Au 0 -1.583 eV
LUMO+1 B1u 0 -1.637 eV
LUMO ● B3g 0 -4.805 eV
HOMO ● B1u 2 -7.580 eV
HOMO-1 B2g 2 -9.271 eV
HOMO-2 B3g 2 -9.686 eV
HOMO-3 B1g 2 -10.342 eV
HOMO-4 B3u 2 -10.362 eV
HOMO-5 Au 2 -10.650 eV

Calculation

XC Functional PBE0

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -18443.14

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 14:08:50

Added 2026-07-23 15:47:18

Legacy ID 632

System

Full Name Tetracyanoquinodimethane

Short Name TCNQ

Formula C12H4N4

Mass 204.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetracyanoquinodimethane

  1. The geometric and electronic structure of {TCNQ} and TCNQ+Mn onAg(001) and Cu(001) surfaces

    V. Feyer, M. Graus, P. Nigge, G. Zamborlini, R. Acres, A. Schöll, F. Reinert, and C. Schneider

    Journal of Electron Spectroscopy and Related Phenomena 204A(0), 125 (2015)

    doi.org/10.1016/j.elspec.2015.02.010

  2. Photoemission orbital tomography for excitons in organic molecules

    C. S. Kern, A. Windischbacher, and P. Puschnig

    Phys. Rev. B 108(8), 085132 (2023)

    doi.org/10.1103/physrevb.108.085132

  3. Conformation-driven Nickel Redox States and Magnetism in 2D Metal-Organic Frameworks

    Y. Y. G. Qiu, D. Brandstetter, S. Mearini, D. Baranowski, I. Cojocariu, M. Jugovac, G. Zamborlini, P. Gargiani, M. Valvidares, A. Windischbacher, P. Puschnig, V. Feyer, and C. M. Schneider

    Advanced Functional Materials (2025)

    doi.org/10.1002/adfm.202418186

  4. Revealing the Character of Coordination Bonding in 2D Metal-Organic Frameworks

    D. Brandstetter, S. Mearini, A. Windischbacher, Y. yan Grisan Qiu, D. Baranowski, V. Feyer, C. M. Schneider, and P. Puschnig

    Advanced Science (2025)

    doi.org/10.1002/advs.202510414

  5. Substrate Stabilized Charge Transfer Scheme in Coverage Controlled 2D Metal Organic Frameworks

    S. Mearini, D. Brandstetter, Y. Y. G. Qiu, D. Baranowski, I. Cojocariu, M. Jugovac, P. Gargiani, M. Valvidares, L. Schio, L. Floreano, A. Windischbacher, P. Puschnig, V. Feyer, and C. M. Schneider

    Small (2025)

    doi.org/10.1002/smll.202500507

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
48 B3LYP 6-31G* NWChem 0.0 0.0 44
195 6-31G* NWChem -1.0 0.5 195
903 cc-pVTZ Orca 0.0 0.0
1057 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
130 HSE06 6-31G* NWChem 0.0 0.0 128
89 PBE 6-31G* NWChem 0.0 0.0 86
619 PBE0 6-31G* NWChem 0.0 0.0 632
658 6-31G* NWChem 0.0 0.0 673

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM