TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.755 | 2.242 eV |
| ▸ | S2 | B3u | 0.755 | 2.242 eV |
| ▸ | S3 | B3g | 0.000 | 3.770 eV |
| ▸ | S4 | B2g | 0.000 | 3.770 eV |
| ▸ | S5 | B1g | 0.000 | 3.951 eV |
| ▸ | S6 | B2g | 0.000 | 3.952 eV |
| ▸ | S7 | B3g | 0.000 | 3.952 eV |
| ▸ | S8 | B1g | 0.000 | 3.958 eV |
| ▸ | S9 | Ag | 0.000 | 3.959 eV |
| ▸ | S10 | B2u | 0.000 | 4.034 eV |
| ▸ | S11 | B3u | 0.000 | 4.034 eV |
| ▸ | S12 | B1g | 0.000 | 4.133 eV |
| ▸ | S13 | Ag | 0.000 | 4.169 eV |
| ▸ | S14 | B3u | 0.528 | 4.187 eV |
| ▸ | S15 | B2u | 0.528 | 4.187 eV |
| ▸ | S16 | B1g | 0.000 | 4.215 eV |
| ▸ | S17 | Ag | 0.000 | 4.374 eV |
| ▸ | S18 | B1g | 0.000 | 4.414 eV |
| ▸ | S19 | B1u | 0.006 | 4.415 eV |
| ▸ | S20 | Au | 0.000 | 4.432 eV |
| ▸ | S21 | Ag | 0.000 | 4.460 eV |
| ▸ | S22 | B3u | 1.014 | 4.493 eV |
| ▸ | S23 | B2u | 1.014 | 4.493 eV |
| ▸ | S24 | Au | 0.000 | 4.495 eV |
| ▸ | S25 | B1u | 0.000 | 4.502 eV |
| ▸ | S26 | B1g | 0.000 | 4.520 eV |
| ▸ | S27 | Ag | 0.000 | 4.531 eV |
| ▸ | S28 | B3u | 0.358 | 4.576 eV |
| ▸ | S29 | B2u | 0.358 | 4.576 eV |
| ▸ | S30 | B3u | 0.012 | 4.836 eV |
| ▸ | S31 | B2u | 0.012 | 4.836 eV |
| ▸ | S32 | B2u | 0.652 | 5.006 eV |
| ▸ | S33 | B3u | 0.652 | 5.006 eV |
| ▸ | S34 | Au | 0.000 | 5.154 eV |
| ▸ | S35 | B2g | 0.000 | 5.185 eV |
| ▸ | S36 | B3g | 0.000 | 5.185 eV |
| ▸ | S37 | B1g | 0.000 | 5.473 eV |
| ▸ | S38 | Ag | 0.000 | 5.667 eV |
| ▸ | S39 | B2u | 0.095 | 5.762 eV |
| ▸ | S40 | B3u | 0.095 | 5.762 eV |
| ▸ | S41 | B1g | 0.000 | 5.861 eV |
| ▸ | S42 | Au | 0.000 | 5.868 eV |
| ▸ | S43 | B1g | 0.000 | 5.902 eV |
| ▸ | S44 | B3g | 0.000 | 5.904 eV |
| ▸ | S45 | B2g | 0.000 | 5.904 eV |
| ▸ | S46 | Au | 0.000 | 5.914 eV |
| ▸ | S47 | B1u | 0.000 | 6.044 eV |
| ▸ | S48 | Ag | 0.000 | 6.126 eV |
| ▸ | S49 | B1u | 0.000 | 6.138 eV |
| ▸ | S50 | B2u | 0.050 | 6.308 eV |
| ▸ | S51 | B3u | 0.050 | 6.308 eV |
| ▸ | S52 | Ag | 0.000 | 6.311 eV |
| ▸ | S53 | B1g | 0.000 | 6.318 eV |
| ▸ | S54 | B1g | 0.000 | 6.374 eV |
| ▸ | S55 | Ag | 0.000 | 6.389 eV |
| ▸ | S56 | B2u | 0.028 | 6.401 eV |
| ▸ | S57 | B3u | 0.028 | 6.401 eV |
| ▸ | S58 | Ag | 0.000 | 6.433 eV |
| ▸ | S59 | B2g | 0.000 | 6.481 eV |
| ▸ | S60 | B3g | 0.000 | 6.481 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -136990.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 01:36:40
Added 2026-09-15 11:08:00
Legacy ID None
System
Full Name Zinc(II) hexadecafluorophthalocyanine
Short Name F16ZnPc
Formula C32F16N8Zn
Mass 865.8 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2338 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix