Nickel bis(1,3-dithiole-2-thione-4,5-dithiolate) (C6NiS10) - #2020

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B 0 -1.379 eV
LUMO+2 A 0 -1.400 eV
LUMO+1 A 0 -2.080 eV
LUMO ● B 0 -4.136 eV
HOMO ● A 2 -7.055 eV
HOMO-1 B 2 -8.469 eV
HOMO-2 A 2 -8.500 eV
HOMO-3 B 2 -8.573 eV
HOMO-4 B 2 -8.955 eV
HOMO-5 A 2 -9.096 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -155621.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:50:30

Legacy ID None

System

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

Short Name Ni(dmit)2

Formula C6NiS10

Mass 451.4 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
2020 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM