TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3 | 0.734 | 2.207 eV |
| ▸ | S2 | B2 | 0.734 | 2.207 eV |
| ▸ | S3 | B3 | 0.000 | 3.912 eV |
| ▸ | S4 | B2 | 0.000 | 3.912 eV |
| ▸ | S5 | B1 | 0.000 | 3.951 eV |
| ▸ | S6 | A | 0.000 | 3.974 eV |
| ▸ | S7 | B1 | 0.000 | 3.981 eV |
| ▸ | S8 | B2 | 0.012 | 3.984 eV |
| ▸ | S9 | B3 | 0.012 | 3.984 eV |
| ▸ | S10 | B1 | 0.000 | 4.114 eV |
| ▸ | S11 | A | 0.000 | 4.147 eV |
| ▸ | S12 | B2 | 0.601 | 4.153 eV |
| ▸ | S13 | B3 | 0.601 | 4.153 eV |
| ▸ | S14 | B1 | 0.000 | 4.186 eV |
| ▸ | S15 | A | 0.000 | 4.359 eV |
| ▸ | S16 | B1 | 0.006 | 4.364 eV |
| ▸ | S17 | A | 0.000 | 4.366 eV |
| ▸ | S18 | A | 0.000 | 4.421 eV |
| ▸ | S19 | B1 | 0.000 | 4.442 eV |
| ▸ | S20 | B3 | 0.687 | 4.444 eV |
| ▸ | S21 | B2 | 0.687 | 4.444 eV |
| ▸ | S22 | A | 0.000 | 4.457 eV |
| ▸ | S23 | B1 | 0.000 | 4.528 eV |
| ▸ | S24 | B2 | 0.737 | 4.533 eV |
| ▸ | S25 | B3 | 0.737 | 4.533 eV |
| ▸ | S26 | A | 0.000 | 4.546 eV |
| ▸ | S27 | B1 | 0.000 | 4.593 eV |
| ▸ | S28 | A | 0.000 | 4.634 eV |
| ▸ | S29 | B2 | 0.025 | 4.793 eV |
| ▸ | S30 | B3 | 0.025 | 4.793 eV |
| ▸ | S31 | B3 | 0.704 | 4.973 eV |
| ▸ | S32 | B2 | 0.704 | 4.973 eV |
| ▸ | S33 | B3 | 0.003 | 5.099 eV |
| ▸ | S34 | B2 | 0.003 | 5.099 eV |
| ▸ | S35 | B2 | 0.000 | 5.176 eV |
| ▸ | S36 | B3 | 0.000 | 5.176 eV |
| ▸ | S37 | B1 | 0.000 | 5.628 eV |
| ▸ | S38 | A | 0.000 | 5.664 eV |
| ▸ | S39 | B3 | 0.063 | 5.755 eV |
| ▸ | S40 | B2 | 0.063 | 5.755 eV |
| ▸ | S41 | B1 | 0.000 | 5.845 eV |
| ▸ | S42 | A | 0.000 | 5.860 eV |
| ▸ | S43 | B2 | 0.000 | 5.911 eV |
| ▸ | S44 | B3 | 0.000 | 5.911 eV |
| ▸ | S45 | B1 | 0.000 | 5.914 eV |
| ▸ | S46 | B1 | 0.000 | 6.025 eV |
| ▸ | S47 | A | 0.000 | 6.036 eV |
| ▸ | S48 | A | 0.000 | 6.113 eV |
| ▸ | S49 | B1 | 0.000 | 6.156 eV |
| ▸ | S50 | B1 | 0.000 | 6.187 eV |
| ▸ | S51 | A | 0.000 | 6.263 eV |
| ▸ | S52 | B2 | 0.054 | 6.288 eV |
| ▸ | S53 | B3 | 0.054 | 6.288 eV |
| ▸ | S54 | B1 | 0.000 | 6.357 eV |
| ▸ | S55 | A | 0.000 | 6.359 eV |
| ▸ | S56 | A | 0.000 | 6.375 eV |
| ▸ | S57 | B1 | 0.000 | 6.381 eV |
| ▸ | S58 | A | 0.000 | 6.413 eV |
| ▸ | S59 | B2 | 0.014 | 6.420 eV |
| ▸ | S60 | B3 | 0.014 | 6.420 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -94013.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 01:25:23
Added 2026-09-15 11:03:18
Legacy ID None
System
Full Name Magnesium(II) hexadecafluorophthalocyanine
Short Name F16MgPc
Formula C32F16MgN8
Mass 824.7 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 |
|---|---|---|---|---|---|---|---|
| 2335 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix