Tetracyanobenzene (C10H2N4) - #665

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Ag 0 -0.702 eV
LUMO+2 B2g 0 -0.895 eV
LUMO+1 B1u 0 -2.962 eV
LUMO ● Au 0 -3.864 eV
HOMO ● B3g 2 -8.870 eV
HOMO-1 B2g 2 -9.255 eV
HOMO-2 B1u 2 -10.355 eV
HOMO-3 B1g 2 -10.517 eV
HOMO-4 B2u 2 -10.628 eV
HOMO-5 B3u 2 -10.644 eV

Calculation

XC Functional PBE0

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -16340.02

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-23 08:04:13

Added 2026-07-23 15:47:35

Legacy ID 680

System

Full Name Tetracyanobenzene

Short Name TCNB

Formula C10H2N4

Mass 178.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetracyanobenzene

  1. Band Structure Engineering in 2D Metal-Organic Frameworks

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

    Advanced Science, 2404667 (2024)

    doi.org/10.1002/advs.202404667

  2. Emergence of Band Structure in a Two-Dimensional Metal-Organic Framework upon Hierarchical Self-Assembly

    D. Baranowski, M. Thaler, D. Brandstetter, A. Windischbacher, I. Cojocariu, S. Mearini, V. Chesnyak, L. Schio, L. Floreano, C. G. Bolanos, P. Puschnig, L. L. Patera, V. Feyer, and C. M. Schneider

    ACS Nano (2024)

    doi.org/10.1021/acsnano.4c04191

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
502 B3LYP 6-31G* NWChem 0.0 0.0 513
503 6-31G* NWChem 0.0 0.0 514
779 cc-pVTZ NWChem 0.0 0.0
990 cc-pVTZ Orca 0.0 0.0
1054 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
621 PBE0 6-31G* NWChem 0.0 0.0 634
665 6-31G* NWChem 0.0 0.0 680

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM