TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.720 | 2.294 eV |
| ▸ | S2 | B3u | 0.720 | 2.294 eV |
| ▸ | S3 | B3g | 0.000 | 3.665 eV |
| ▸ | S4 | B2g | 0.000 | 3.665 eV |
| ▸ | S5 | B1g | 0.000 | 3.970 eV |
| ▸ | S6 | Ag | 0.000 | 3.990 eV |
| ▸ | S7 | B1g | 0.000 | 4.042 eV |
| ▸ | S8 | B2u | 0.015 | 4.052 eV |
| ▸ | S9 | B3u | 0.015 | 4.052 eV |
| ▸ | S10 | B2g | 0.000 | 4.119 eV |
| ▸ | S11 | B3g | 0.000 | 4.119 eV |
| ▸ | S12 | B1g | 0.000 | 4.161 eV |
| ▸ | S13 | Ag | 0.000 | 4.254 eV |
| ▸ | S14 | B1g | 0.000 | 4.380 eV |
| ▸ | S15 | Ag | 0.000 | 4.471 eV |
| ▸ | S16 | B3u | 0.945 | 4.496 eV |
| ▸ | S17 | B2u | 0.945 | 4.496 eV |
| ▸ | S18 | B2u | 0.003 | 4.531 eV |
| ▸ | S19 | B3u | 0.003 | 4.531 eV |
| ▸ | S20 | B1u | 0.006 | 4.552 eV |
| ▸ | S21 | Au | 0.000 | 4.573 eV |
| ▸ | S22 | Ag | 0.000 | 4.595 eV |
| ▸ | S23 | B1g | 0.000 | 4.617 eV |
| ▸ | S24 | B3u | 1.250 | 4.620 eV |
| ▸ | S25 | B2u | 1.250 | 4.620 eV |
| ▸ | S26 | B1u | 0.000 | 4.633 eV |
| ▸ | S27 | Au | 0.000 | 4.642 eV |
| ▸ | S28 | B1g | 0.000 | 4.670 eV |
| ▸ | S29 | B2u | 0.084 | 4.774 eV |
| ▸ | S30 | B3u | 0.084 | 4.774 eV |
| ▸ | S31 | Ag | 0.000 | 4.871 eV |
| ▸ | S32 | Au | 0.000 | 5.043 eV |
| ▸ | S33 | B1g | 0.000 | 5.243 eV |
| ▸ | S34 | B2u | 0.346 | 5.247 eV |
| ▸ | S35 | B3u | 0.346 | 5.247 eV |
| ▸ | S36 | B2g | 0.000 | 5.333 eV |
| ▸ | S37 | B3g | 0.000 | 5.333 eV |
| ▸ | S38 | Ag | 0.000 | 5.669 eV |
| ▸ | S39 | B2u | 0.058 | 5.714 eV |
| ▸ | S40 | B3u | 0.058 | 5.714 eV |
| ▸ | S41 | B1g | 0.000 | 5.750 eV |
| ▸ | S42 | Au | 0.000 | 5.781 eV |
| ▸ | S43 | B1u | 0.000 | 6.004 eV |
| ▸ | S44 | B1g | 0.000 | 6.052 eV |
| ▸ | S45 | Au | 0.000 | 6.055 eV |
| ▸ | S46 | Ag | 0.000 | 6.210 eV |
| ▸ | S47 | B3g | 0.000 | 6.216 eV |
| ▸ | S48 | B2g | 0.000 | 6.216 eV |
| ▸ | S49 | Ag | 0.000 | 6.246 eV |
| ▸ | S50 | B2u | 0.579 | 6.321 eV |
| ▸ | S51 | B3u | 0.579 | 6.321 eV |
| ▸ | S52 | B1u | 0.001 | 6.321 eV |
| ▸ | S53 | B1g | 0.000 | 6.346 eV |
| ▸ | S54 | B1g | 0.000 | 6.415 eV |
| ▸ | S55 | B3u | 0.013 | 6.453 eV |
| ▸ | S56 | B2u | 0.013 | 6.453 eV |
| ▸ | S57 | Ag | 0.000 | 6.528 eV |
| ▸ | S58 | Au | 0.000 | 6.530 eV |
| ▸ | S59 | Ag | 0.000 | 6.552 eV |
| ▸ | S60 | Ag | 0.000 | 6.584 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -93775.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:59:30
Added 2026-09-15 11:24:12
Legacy ID None
System
Full Name Zn-phthalocyanine
Short Name ZnPc
Formula C32H16N8Zn
Mass 577.9 u
Point Group D4h
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 |
|---|---|---|---|---|---|---|---|
| 795 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 925 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 2355 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix