9,10-Dicyanoanthracene (C16H8N2) - #688

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 -1.368 eV
LUMO+2 B1u 0 -1.460 eV
LUMO+1 Au 0 -1.858 eV
LUMO ● B1u 0 -3.603 eV
HOMO ● B2g 2 -5.578 eV
HOMO-1 B3g 2 -6.740 eV
HOMO-2 Au 2 -6.905 eV
HOMO-3 B2g 2 -7.465 eV
HOMO-4 B1u 2 -7.814 eV
HOMO-5 B1g 2 -8.147 eV

Calculation

XC Functional PBE

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -19676.74

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-23 08:10:49

Added 2026-07-23 15:47:40

Legacy ID 703

System

Full Name 9,10-Dicyanoanthracene

Short Name DCA

Formula C16H8N2

Mass 228.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading 9,10-Dicyanoanthracene

  1. Zero-Valent Nickel Stabilized in Surface-Supported Metal-Organic Chains

    S. Mearini, D. Brandstetter, M. S. Arndt, O. Resel, D. Baranowski, Y. Y. G. Qiu, P. Puschnig, M. Sterrer, G. Zamborlini, V. Feyer, and C. M. Schneider

    Angew. Chem. Int. Ed (2026)

    doi.org/10.1002/anie.1508970

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
687 B3LYP 6-31G* NWChem 0.0 0.0 702
992 cc-pVTZ Orca 0.0 0.0
689 HSE06 6-31G* NWChem 0.0 0.0 704
688 PBE 6-31G* NWChem 0.0 0.0 703

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM