Ni-5,6-dihydro-1,4-dithiin-2,3-dithiolate (C8H8NiS8) - #1083

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 A 0 0.709 eV
LUMO+2 B 0 0.354 eV
LUMO+1 A 0 -1.063 eV
LUMO ● B 0 -3.202 eV
HOMO ● A 2 -6.266 eV
HOMO-1 B 2 -7.895 eV
HOMO-2 B 2 -7.976 eV
HOMO-3 A 2 -8.012 eV
HOMO-4 B 2 -8.767 eV
HOMO-5 A 2 -9.022 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -136153.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-08-28 21:14:14

Legacy ID None

System

Full Name Ni-5,6-dihydro-1,4-dithiin-2,3-dithiolate

Short Name Ni(dddt)2

Formula C8H8NiS8

Mass 419.3 u

Point Group C2

Orientation xy

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
1083 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM