Tetracyanoquinodimethane (C12H4N4) - excitons of #1057

CAM-B3LYP def2-TZVP 32 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 1.908 3.555 eV
▸ S2 B1g 0.000 3.817 eV
▸ S3 Ag 0.000 4.881 eV
▸ S4 B2g 0.000 5.077 eV
▸ S5 Au 0.000 5.165 eV
▸ S6 B1g 0.000 5.238 eV
▸ S7 B1u 0.000 5.358 eV
▸ S8 B3g 0.000 5.499 eV
▸ S9 B2g 0.000 5.606 eV
▸ S10 Ag 0.000 5.863 eV
▸ S11 B3u 0.113 5.895 eV
▸ S12 B1g 0.000 5.910 eV
▸ S13 B1u 0.000 6.034 eV
▸ S14 B3g 0.000 6.157 eV
▸ S15 B2u 0.028 6.435 eV
▸ S16 Au 0.000 6.442 eV
▸ S17 B3g 0.000 6.533 eV
▸ S18 B2g 0.000 6.535 eV
▸ S19 B1u 0.020 6.655 eV
▸ S20 B3u 0.014 6.949 eV
▸ S21 B3g 0.000 6.957 eV
▸ S22 Au 0.000 7.298 eV
▸ S23 B2g 0.000 7.350 eV
▸ S24 B2u 0.766 7.495 eV
▸ S25 B3u 0.125 7.565 eV
▸ S26 B1g 0.000 7.669 eV
▸ S27 B1u 0.013 7.751 eV
▸ S28 Ag 0.000 7.899 eV
▸ S29 B3u 0.192 7.914 eV
▸ S30 B1u 0.004 7.925 eV
▸ S31 B2u 0.466 7.932 eV
▸ S32 Au 0.000 7.947 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18454.19

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:04:11

Legacy ID None

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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

Transition Matrix

ABSORPTION SPECTRUM