TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.075 | 1.802 eV |
| ▸ | S2 | A | 0.000 | 1.919 eV |
| ▸ | S3 | B | 0.001 | 2.090 eV |
| ▸ | S4 | A | 0.000 | 2.170 eV |
| ▸ | S5 | B | 0.000 | 2.322 eV |
| ▸ | S6 | A | 0.000 | 2.390 eV |
| ▸ | S7 | B | 0.000 | 2.467 eV |
| ▸ | S8 | A | 0.000 | 2.663 eV |
| ▸ | S9 | A | 0.000 | 2.694 eV |
| ▸ | S10 | B | 0.000 | 2.748 eV |
| ▸ | S11 | A | 0.000 | 2.823 eV |
| ▸ | S12 | B | 0.022 | 2.875 eV |
| ▸ | S13 | A | 0.002 | 2.942 eV |
| ▸ | S14 | A | 0.000 | 3.258 eV |
| ▸ | S15 | B | 0.000 | 3.339 eV |
| ▸ | S16 | A | 0.000 | 3.376 eV |
| ▸ | S17 | B | 0.125 | 3.400 eV |
| ▸ | S18 | B | 0.000 | 3.573 eV |
| ▸ | S19 | A | 0.000 | 3.740 eV |
| ▸ | S20 | B | 0.470 | 3.848 eV |
| ▸ | S21 | A | 0.000 | 3.921 eV |
| ▸ | S22 | A | 0.000 | 3.928 eV |
| ▸ | S23 | A | 0.000 | 3.987 eV |
| ▸ | S24 | B | 0.000 | 4.183 eV |
| ▸ | S25 | B | 0.009 | 4.414 eV |
| ▸ | S26 | A | 0.001 | 4.464 eV |
| ▸ | S27 | B | 0.000 | 4.478 eV |
| ▸ | S28 | B | 0.004 | 4.674 eV |
| ▸ | S29 | B | 0.001 | 4.701 eV |
| ▸ | S30 | B | 0.562 | 4.849 eV |
| ▸ | S31 | B | 0.002 | 4.887 eV |
| ▸ | S32 | A | 0.000 | 4.891 eV |
| ▸ | S33 | A | 0.000 | 4.948 eV |
| ▸ | S34 | A | 0.000 | 4.965 eV |
| ▸ | S35 | B | 0.002 | 5.057 eV |
| ▸ | S36 | A | 0.000 | 5.100 eV |
| ▸ | S37 | B | 0.000 | 5.115 eV |
| ▸ | S38 | B | 1.321 | 5.184 eV |
| ▸ | S39 | A | 0.000 | 5.265 eV |
| ▸ | S40 | B | 0.001 | 5.267 eV |
| ▸ | S41 | B | 0.149 | 5.318 eV |
| ▸ | S42 | A | 0.000 | 5.333 eV |
| ▸ | S43 | A | 0.011 | 5.366 eV |
| ▸ | S44 | A | 0.000 | 5.523 eV |
| ▸ | S45 | B | 0.107 | 5.549 eV |
| ▸ | S46 | A | 0.000 | 5.558 eV |
| ▸ | S47 | B | 0.221 | 5.599 eV |
| ▸ | S48 | B | 0.023 | 5.650 eV |
| ▸ | S49 | A | 0.000 | 5.674 eV |
| ▸ | S50 | A | 0.000 | 5.780 eV |
| ▸ | S51 | A | 0.006 | 5.915 eV |
| ▸ | S52 | A | 0.005 | 5.923 eV |
| ▸ | S53 | B | 0.382 | 5.950 eV |
| ▸ | S54 | A | 0.000 | 5.954 eV |
| ▸ | S55 | B | 0.234 | 5.956 eV |
| ▸ | S56 | A | 0.003 | 5.963 eV |
| ▸ | S57 | B | 0.572 | 5.969 eV |
| ▸ | S58 | B | 0.328 | 5.981 eV |
| ▸ | S59 | A | 0.026 | 6.138 eV |
| ▸ | S60 | A | 0.000 | 6.165 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 2026-09-10 13:44:07
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
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| 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