Palladium bis(1,3-dithiole-2-thione-4,5-dithiolate) (C6PdS10) - #2350

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 B 0 -1.389 eV
LUMO+2 A 0 -1.407 eV
LUMO+1 A 0 -2.139 eV
LUMO ● B 0 -4.257 eV
HOMO ● A 2 -6.987 eV
HOMO-1 B 2 -8.452 eV
HOMO-2 A 2 -8.517 eV
HOMO-3 B 2 -8.583 eV
HOMO-4 B 2 -8.876 eV
HOMO-5 A 2 -9.240 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -118054.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:01:15

Added 2026-09-15 11:21:07

Legacy ID None

System

Full Name Palladium bis(1,3-dithiole-2-thione-4,5-dithiolate)

Short Name Pd(dmit)2

Formula C6PdS10

Mass 499.1 u

Point Group C2

Orientation yx

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
2350 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM