Tetracyanobenzene (C10H2N4) - excitons of #1054

CAM-B3LYP def2-TZVP 28 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 0.040 4.640 eV
▸ S2 B3u 0.319 5.041 eV
▸ S3 B1u 0.000 5.950 eV
▸ S4 B2g 0.000 6.010 eV
▸ S5 B3g 0.000 6.048 eV
▸ S6 B2u 1.461 6.064 eV
▸ S7 Au 0.000 6.066 eV
▸ S8 B1g 0.000 6.310 eV
▸ S9 B3u 0.286 6.417 eV
▸ S10 Ag 0.000 7.014 eV
▸ S11 B3g 0.000 7.113 eV
▸ S12 Au 0.000 7.119 eV
▸ S13 B1u 0.020 7.161 eV
▸ S14 Ag 0.000 7.306 eV
▸ S15 B3g 0.000 7.328 eV
▸ S16 B2g 0.000 7.346 eV
▸ S17 B2g 0.000 7.371 eV
▸ S18 B3g 0.000 7.374 eV
▸ S19 B1u 0.000 7.394 eV
▸ S20 B1u 0.008 7.427 eV
▸ S21 Au 0.000 7.462 eV
▸ S22 B2g 0.000 7.479 eV
▸ S23 Au 0.000 7.518 eV
▸ S24 B2u 0.162 7.562 eV
▸ S25 B1g 0.000 7.599 eV
▸ S26 B3u 0.004 7.856 eV
▸ S27 B1g 0.000 8.061 eV
▸ S28 Au 0.000 8.107 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16348.95

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:03:32

Legacy ID None

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

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
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

Transition Matrix

ABSORPTION SPECTRUM