9,10-Dicyanoanthracene (C16H8N2) - #992

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B3g 0 -0.818 eV
LUMO+2 B1u 0 -0.963 eV
LUMO+1 Au 0 -1.427 eV
LUMO ● B1u 0 -3.244 eV
HOMO ● B2g 2 -6.352 eV
HOMO-1 B3g 2 -7.573 eV
HOMO-2 Au 2 -7.891 eV
HOMO-3 B2g 2 -8.567 eV
HOMO-4 B1u 2 -8.949 eV
HOMO-5 B1g 2 -9.456 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -19696.13

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:39:29

Legacy ID None

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