TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.002 | 1.218 eV |
| ▸ | S2 | B1g | 0.000 | 1.230 eV |
| ▸ | S3 | B2g | 0.000 | 1.720 eV |
| ▸ | S4 | B1g | 0.000 | 2.450 eV |
| ▸ | S5 | B3u | 0.452 | 2.979 eV |
| ▸ | S6 | Au | 0.000 | 2.982 eV |
| ▸ | S7 | B2u | 0.657 | 3.298 eV |
| ▸ | S8 | B3u | 0.930 | 3.408 eV |
| ▸ | S9 | Ag | 0.000 | 3.755 eV |
| ▸ | S10 | B1g | 0.000 | 3.932 eV |
| ▸ | S11 | B3u | 0.051 | 4.080 eV |
| ▸ | S12 | Ag | 0.000 | 4.135 eV |
| ▸ | S13 | B2g | 0.000 | 4.297 eV |
| ▸ | S14 | B2u | 0.121 | 4.312 eV |
| ▸ | S15 | Ag | 0.000 | 4.351 eV |
| ▸ | S16 | B2u | 0.784 | 4.445 eV |
| ▸ | S17 | B1g | 0.000 | 4.500 eV |
| ▸ | S18 | Ag | 0.000 | 4.553 eV |
| ▸ | S19 | Au | 0.000 | 4.600 eV |
| ▸ | S20 | B1u | 0.004 | 4.675 eV |
| ▸ | S21 | B1g | 0.000 | 4.726 eV |
| ▸ | S22 | B3u | 0.098 | 4.745 eV |
| ▸ | S23 | B1u | 0.000 | 4.755 eV |
| ▸ | S24 | B2u | 0.785 | 4.773 eV |
| ▸ | S25 | B1g | 0.000 | 4.791 eV |
| ▸ | S26 | B3g | 0.000 | 4.830 eV |
| ▸ | S27 | Ag | 0.000 | 4.832 eV |
| ▸ | S28 | B3u | 0.146 | 4.906 eV |
| ▸ | S29 | Au | 0.000 | 4.906 eV |
| ▸ | S30 | B2u | 0.118 | 4.975 eV |
| ▸ | S31 | Au | 0.000 | 5.019 eV |
| ▸ | S32 | B1u | 0.003 | 5.052 eV |
| ▸ | S33 | Ag | 0.000 | 5.073 eV |
| ▸ | S34 | B3g | 0.000 | 5.084 eV |
| ▸ | S35 | B2g | 0.000 | 5.102 eV |
| ▸ | S36 | B3u | 0.295 | 5.116 eV |
| ▸ | S37 | B1g | 0.000 | 5.166 eV |
| ▸ | S38 | B1g | 0.000 | 5.226 eV |
| ▸ | S39 | B3u | 0.466 | 5.258 eV |
| ▸ | S40 | B2g | 0.000 | 5.271 eV |
| ▸ | S41 | B2u | 0.091 | 5.309 eV |
| ▸ | S42 | B1g | 0.000 | 5.323 eV |
| ▸ | S43 | B2g | 0.000 | 5.376 eV |
| ▸ | S44 | B2u | 0.654 | 5.380 eV |
| ▸ | S45 | B3u | 0.216 | 5.390 eV |
| ▸ | S46 | B1u | 0.000 | 5.411 eV |
| ▸ | S47 | Ag | 0.000 | 5.433 eV |
| ▸ | S48 | B3g | 0.000 | 5.448 eV |
| ▸ | S49 | B1u | 0.002 | 5.505 eV |
| ▸ | S50 | B1g | 0.000 | 5.538 eV |
| ▸ | S51 | B3u | 0.038 | 5.679 eV |
| ▸ | S52 | B2g | 0.000 | 5.712 eV |
| ▸ | S53 | B2u | 0.111 | 5.757 eV |
| ▸ | S54 | B1g | 0.000 | 5.760 eV |
| ▸ | S55 | Au | 0.000 | 5.816 eV |
| ▸ | S56 | B2u | 0.021 | 5.821 eV |
| ▸ | S57 | B2u | 0.570 | 5.860 eV |
| ▸ | S58 | Ag | 0.000 | 5.880 eV |
| ▸ | S59 | B3u | 0.311 | 5.881 eV |
| ▸ | S60 | B3g | 0.000 | 5.899 eV |
| ▸ | S61 | B3g | 0.000 | 5.922 eV |
| ▸ | S62 | Ag | 0.000 | 5.959 eV |
| ▸ | S63 | B3u | 0.005 | 6.007 eV |
| ▸ | S64 | B1g | 0.000 | 6.032 eV |
| ▸ | S65 | B3u | 0.000 | 6.062 eV |
| ▸ | S66 | Ag | 0.000 | 6.064 eV |
| ▸ | S67 | B1u | 0.021 | 6.087 eV |
| ▸ | S68 | B3g | 0.000 | 6.132 eV |
| ▸ | S69 | B2g | 0.000 | 6.143 eV |
| ▸ | S70 | B1u | 0.007 | 6.161 eV |
| ▸ | S71 | B3u | 0.045 | 6.219 eV |
| ▸ | S72 | Au | 0.000 | 6.232 eV |
| ▸ | S73 | Ag | 0.000 | 6.283 eV |
| ▸ | S74 | B2u | 0.018 | 6.296 eV |
| ▸ | S75 | B1u | 0.002 | 6.314 eV |
| ▸ | S76 | B2g | 0.000 | 6.332 eV |
| ▸ | S77 | Au | 0.000 | 6.373 eV |
| ▸ | S78 | B1g | 0.000 | 6.410 eV |
| ▸ | S79 | Au | 0.000 | 6.437 eV |
| ▸ | S80 | B3g | 0.000 | 6.449 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -51180.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 09:11:36
Added 2026-08-28 11:37:57
Legacy ID None
System
Full Name Sn-Phthalocyanine
Short Name SnPc
Formula C32H16N8Sn
Mass 631.2 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 |
|---|---|---|---|---|---|---|---|
| 1077 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix