TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.716 | 1.803 eV |
| ▸ | S2 | A | 0.000 | 1.851 eV |
| ▸ | S3 | B | 0.000 | 2.080 eV |
| ▸ | S4 | A | 0.000 | 2.291 eV |
| ▸ | S5 | B | 0.000 | 2.456 eV |
| ▸ | S6 | A | 0.000 | 2.468 eV |
| ▸ | S7 | B | 0.005 | 2.734 eV |
| ▸ | S8 | A | 0.000 | 2.761 eV |
| ▸ | S9 | A | 0.000 | 2.854 eV |
| ▸ | S10 | B | 0.009 | 2.944 eV |
| ▸ | S11 | A | 0.002 | 3.078 eV |
| ▸ | S12 | A | 0.000 | 3.457 eV |
| ▸ | S13 | B | 0.000 | 3.482 eV |
| ▸ | S14 | B | 0.109 | 3.576 eV |
| ▸ | S15 | A | 0.001 | 3.736 eV |
| ▸ | S16 | A | 0.000 | 4.000 eV |
| ▸ | S17 | A | 0.000 | 4.019 eV |
| ▸ | S18 | B | 0.001 | 4.065 eV |
| ▸ | S19 | B | 0.101 | 4.394 eV |
| ▸ | S20 | B | 0.008 | 4.412 eV |
| ▸ | S21 | A | 0.000 | 4.707 eV |
| ▸ | S22 | B | 0.003 | 4.796 eV |
| ▸ | S23 | A | 0.001 | 4.921 eV |
| ▸ | S24 | B | 0.019 | 5.019 eV |
| ▸ | S25 | B | 0.009 | 5.055 eV |
| ▸ | S26 | A | 0.000 | 5.101 eV |
| ▸ | S27 | B | 0.094 | 5.124 eV |
| ▸ | S28 | A | 0.009 | 5.189 eV |
| ▸ | S29 | B | 0.506 | 5.334 eV |
| ▸ | S30 | B | 0.189 | 5.340 eV |
| ▸ | S31 | A | 0.002 | 5.384 eV |
| ▸ | S32 | B | 0.740 | 5.472 eV |
| ▸ | S33 | A | 0.000 | 5.536 eV |
| ▸ | S34 | B | 1.184 | 5.599 eV |
| ▸ | S35 | A | 0.003 | 5.604 eV |
| ▸ | S36 | A | 0.000 | 5.615 eV |
| ▸ | S37 | B | 0.132 | 5.676 eV |
| ▸ | S38 | B | 0.201 | 5.746 eV |
| ▸ | S39 | A | 0.000 | 5.764 eV |
| ▸ | S40 | A | 0.018 | 5.846 eV |
| ▸ | S41 | A | 0.007 | 5.948 eV |
| ▸ | S42 | A | 0.000 | 6.083 eV |
| ▸ | S43 | B | 0.001 | 6.084 eV |
| ▸ | S44 | A | 0.017 | 6.105 eV |
| ▸ | S45 | B | 0.030 | 6.152 eV |
| ▸ | S46 | B | 0.091 | 6.212 eV |
| ▸ | S47 | B | 0.020 | 6.258 eV |
| ▸ | S48 | A | 0.000 | 6.301 eV |
| ▸ | S49 | A | 0.003 | 6.322 eV |
| ▸ | S50 | B | 0.006 | 6.356 eV |
| ▸ | S51 | B | 0.003 | 6.375 eV |
| ▸ | S52 | A | 0.000 | 6.382 eV |
| ▸ | S53 | B | 0.047 | 6.398 eV |
| ▸ | S54 | A | 0.000 | 6.490 eV |
| ▸ | S55 | B | 0.000 | 6.504 eV |
| ▸ | S56 | A | 0.000 | 6.559 eV |
| ▸ | S57 | A | 0.000 | 6.590 eV |
| ▸ | S58 | A | 0.002 | 6.591 eV |
| ▸ | S59 | B | 0.065 | 6.603 eV |
| ▸ | S60 | B | 0.010 | 6.617 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 2026-08-28 20:51:19
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
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 |
|---|---|---|---|---|---|---|---|
| 1083 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix