TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.735 | 2.267 eV |
| ▸ | S2 | B3 | 0.735 | 2.267 eV |
| ▸ | S3 | B1 | 0.000 | 2.275 eV |
| ▸ | S4 | B2 | 0.000 | 2.417 eV |
| ▸ | S5 | B3 | 0.000 | 2.417 eV |
| ▸ | S6 | B1 | 0.000 | 2.832 eV |
| ▸ | S7 | B1 | 0.000 | 2.873 eV |
| ▸ | S8 | B1 | 0.000 | 3.589 eV |
| ▸ | S9 | A | 0.000 | 3.643 eV |
| ▸ | S10 | B1 | 0.000 | 3.798 eV |
| ▸ | S11 | B2 | 0.000 | 4.077 eV |
| ▸ | S12 | B3 | 0.000 | 4.077 eV |
| ▸ | S13 | B2 | 0.000 | 4.097 eV |
| ▸ | S14 | B3 | 0.000 | 4.098 eV |
| ▸ | S15 | B1 | 0.000 | 4.120 eV |
| ▸ | S16 | B2 | 0.026 | 4.139 eV |
| ▸ | S17 | B3 | 0.026 | 4.140 eV |
| ▸ | S18 | A | 0.000 | 4.189 eV |
| ▸ | S19 | A | 0.000 | 4.254 eV |
| ▸ | S20 | B3 | 0.417 | 4.259 eV |
| ▸ | S21 | B2 | 0.419 | 4.259 eV |
| ▸ | S22 | B1 | 0.000 | 4.278 eV |
| ▸ | S23 | A | 0.000 | 4.295 eV |
| ▸ | S24 | B1 | 0.000 | 4.332 eV |
| ▸ | S25 | A | 0.000 | 4.469 eV |
| ▸ | S26 | B3 | 0.970 | 4.532 eV |
| ▸ | S27 | B2 | 0.967 | 4.532 eV |
| ▸ | S28 | B1 | 0.006 | 4.596 eV |
| ▸ | S29 | A | 0.000 | 4.600 eV |
| ▸ | S30 | A | 0.000 | 4.661 eV |
| ▸ | S31 | B1 | 0.000 | 4.667 eV |
| ▸ | S32 | B2 | 0.238 | 4.677 eV |
| ▸ | S33 | B3 | 0.237 | 4.677 eV |
| ▸ | S34 | B1 | 0.000 | 4.721 eV |
| ▸ | S35 | B2 | 0.033 | 4.822 eV |
| ▸ | S36 | B3 | 0.033 | 4.822 eV |
| ▸ | S37 | A | 0.000 | 4.833 eV |
| ▸ | S38 | B2 | 0.212 | 5.003 eV |
| ▸ | S39 | B3 | 0.212 | 5.003 eV |
| ▸ | S40 | B1 | 0.000 | 5.124 eV |
| ▸ | S41 | A | 0.000 | 5.181 eV |
| ▸ | S42 | B1 | 0.000 | 5.217 eV |
| ▸ | S43 | B2 | 0.000 | 5.373 eV |
| ▸ | S44 | B3 | 0.000 | 5.373 eV |
| ▸ | S45 | A | 0.000 | 5.374 eV |
| ▸ | S46 | A | 0.000 | 5.463 eV |
| ▸ | S47 | B1 | 0.000 | 5.583 eV |
| ▸ | S48 | A | 0.000 | 5.691 eV |
| ▸ | S49 | B2 | 0.000 | 5.702 eV |
| ▸ | S50 | B3 | 0.000 | 5.702 eV |
| ▸ | S51 | B2 | 0.131 | 5.760 eV |
| ▸ | S52 | B3 | 0.131 | 5.760 eV |
| ▸ | S53 | A | 0.000 | 5.873 eV |
| ▸ | S54 | B1 | 0.000 | 5.905 eV |
| ▸ | S55 | B3 | 0.000 | 5.918 eV |
| ▸ | S56 | B2 | 0.000 | 5.918 eV |
| ▸ | S57 | B1 | 0.000 | 5.987 eV |
| ▸ | S58 | B1 | 0.000 | 6.034 eV |
| ▸ | S59 | A | 0.000 | 6.059 eV |
| ▸ | S60 | A | 0.000 | 6.069 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -129615.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 16:41:59
Added 2026-09-15 11:04:51
Legacy ID None
System
Full Name Nickel(II) hexadecafluorophthalocyanine
Short Name F16NiPc
Formula C32F16N8Ni
Mass 859.1 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 2336 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix