Nickel bis(1,2-bis(trifluoromethyl)ethylene-1,2-dithiolate) (C8F12NiS4) - excitons of #2343

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.000 1.953 eV
▸ S2 B3 0.000 1.980 eV
▸ S3 B1 0.320 2.213 eV
▸ S4 A 0.000 2.282 eV
▸ S5 B3 0.000 2.758 eV
▸ S6 A 0.000 2.854 eV
▸ S7 B2 0.002 2.900 eV
▸ S8 B2 0.000 3.214 eV
▸ S9 B3 0.033 3.328 eV
▸ S10 B3 0.000 3.424 eV
▸ S11 A 0.000 3.482 eV
▸ S12 B1 0.000 3.521 eV
▸ S13 B2 0.000 3.713 eV
▸ S14 B1 0.000 3.936 eV
▸ S15 B2 0.000 4.615 eV
▸ S16 B2 0.000 4.643 eV
▸ S17 B3 0.021 4.720 eV
▸ S18 B3 0.000 4.746 eV
▸ S19 B1 0.000 5.140 eV
▸ S20 B1 0.818 5.384 eV
▸ S21 B2 0.000 5.550 eV
▸ S22 A 0.000 5.677 eV
▸ S23 B3 0.000 5.756 eV
▸ S24 A 0.000 5.787 eV
▸ S25 B2 0.003 5.788 eV
▸ S26 B2 0.003 5.913 eV
▸ S27 B2 0.004 6.041 eV
▸ S28 B1 0.010 6.055 eV
▸ S29 B3 0.631 6.109 eV
▸ S30 A 0.000 6.159 eV
▸ S31 B1 1.239 6.169 eV
▸ S32 B3 0.002 6.315 eV
▸ S33 A 0.000 6.330 eV
▸ S34 B1 0.116 6.542 eV
▸ S35 A 0.000 6.630 eV
▸ S36 B2 0.000 6.730 eV
▸ S37 B1 0.000 6.803 eV
▸ S38 B1 0.016 6.827 eV
▸ S39 B1 0.000 6.896 eV
▸ S40 B2 0.064 6.929 eV
▸ S41 B2 0.009 6.955 eV
▸ S42 A 0.000 7.043 eV
▸ S43 A 0.000 7.112 eV
▸ S44 B2 0.001 7.219 eV
▸ S45 B3 0.000 7.317 eV
▸ S46 B3 0.000 7.325 eV
▸ S47 B1 0.000 7.342 eV
▸ S48 B1 0.001 7.381 eV
▸ S49 A 0.000 7.381 eV
▸ S50 B3 0.002 7.387 eV
▸ S51 B2 0.000 7.388 eV
▸ S52 B1 0.000 7.411 eV
▸ S53 A 0.000 7.466 eV
▸ S54 A 0.000 7.506 eV
▸ S55 B3 0.001 7.521 eV
▸ S56 B3 0.101 7.533 eV
▸ S57 B3 0.000 7.686 eV
▸ S58 A 0.000 7.699 eV
▸ S59 B1 0.000 7.704 eV
▸ S60 A 0.000 7.705 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -125289.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:25:30

Added 2026-09-15 11:13:52

Legacy ID None

System

Full Name Nickel bis(1,2-bis(trifluoromethyl)ethylene-1,2-dithiolate)

Short Name Ni(tfd)2

Formula C8F12NiS4

Mass 511.0 u

Point Group D2

Orientation zx

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
2343 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM