Tetrathiafulvalene (C6H4S4) - #277

B3LYP 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 B3g 0 0.322 eV
LUMO+2 Au 0 0.153 eV
LUMO+1 B2g 0 -0.082 eV
LUMO ● Ag 0 -0.942 eV
HOMO ● B1u 2 -4.515 eV
HOMO-1 B3g 2 -6.386 eV
HOMO-2 Au 2 -7.540 eV
HOMO-3 B2g 2 -7.836 eV
HOMO-4 B1u 2 -8.321 eV
HOMO-5 B1g 2 -8.754 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -49625.95

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:27:38

Added 2026-07-23 15:45:16

Legacy ID 278

System

Full Name Tetrathiafulvalene

Short Name TTF

Formula C6H4S4

Mass 204.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetrathiafulvalene

  1. Adsorption geometry and electronic structure of a charge-transfer-complex: TTF-PYZ2 on Ag(110)

    P. Kretz, K. Waltar, Y. Geng, C. Metzger, M. Graus, A. Schöll, F. Reinert, S. Liu, S. Decurtins, M. Hengsberger, J. Osterwalder, and L. Castiglioni

    New J. Phys. (2020)

    doi.org/10.1088/1367-2630/abcace

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
277 B3LYP 6-31G* NWChem 0.0 0.0 278
759 cc-pVTZ NWChem 0.0 0.0
883 cc-pVTZ Orca 0.0 0.0
283 HSE06 6-31G* NWChem 0.0 0.0 284
280 PBE 6-31G* NWChem 0.0 0.0 281

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM