TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.005 | 0.922 eV |
| ▸ | S2 | B1g | 0.000 | 1.091 eV |
| ▸ | S3 | B2g | 0.000 | 1.449 eV |
| ▸ | S4 | B1g | 0.000 | 1.941 eV |
| ▸ | S5 | B3u | 0.106 | 2.452 eV |
| ▸ | S6 | Au | 0.000 | 2.513 eV |
| ▸ | S7 | B3u | 1.490 | 2.670 eV |
| ▸ | S8 | Ag | 0.000 | 2.985 eV |
| ▸ | S9 | B1g | 0.000 | 3.088 eV |
| ▸ | S10 | B2u | 0.984 | 3.156 eV |
| ▸ | S11 | B3u | 0.298 | 3.212 eV |
| ▸ | S12 | B1g | 0.000 | 3.464 eV |
| ▸ | S13 | Ag | 0.000 | 3.772 eV |
| ▸ | S14 | B1g | 0.000 | 3.794 eV |
| ▸ | S15 | B3u | 0.580 | 3.826 eV |
| ▸ | S16 | B2u | 0.018 | 3.835 eV |
| ▸ | S17 | B3u | 0.005 | 3.962 eV |
| ▸ | S18 | Ag | 0.000 | 4.023 eV |
| ▸ | S19 | B1g | 0.000 | 4.046 eV |
| ▸ | S20 | B2u | 1.380 | 4.139 eV |
| ▸ | S21 | B2u | 0.049 | 4.227 eV |
| ▸ | S22 | B3u | 0.000 | 4.243 eV |
| ▸ | S23 | Ag | 0.000 | 4.246 eV |
| ▸ | S24 | B1g | 0.000 | 4.267 eV |
| ▸ | S25 | B2u | 0.135 | 4.281 eV |
| ▸ | S26 | Ag | 0.000 | 4.303 eV |
| ▸ | S27 | B2g | 0.000 | 4.333 eV |
| ▸ | S28 | B3u | 0.037 | 4.428 eV |
| ▸ | S29 | Au | 0.000 | 4.505 eV |
| ▸ | S30 | B1g | 0.000 | 4.516 eV |
| ▸ | S31 | B2u | 0.000 | 4.551 eV |
| ▸ | S32 | B2g | 0.000 | 4.607 eV |
| ▸ | S33 | B1u | 0.002 | 4.726 eV |
| ▸ | S34 | Ag | 0.000 | 4.731 eV |
| ▸ | S35 | B1u | 0.002 | 4.743 eV |
| ▸ | S36 | B1g | 0.000 | 4.746 eV |
| ▸ | S37 | Au | 0.000 | 4.754 eV |
| ▸ | S38 | B1g | 0.000 | 4.766 eV |
| ▸ | S39 | B2u | 2.305 | 4.772 eV |
| ▸ | S40 | B3u | 0.022 | 4.773 eV |
| ▸ | S41 | Au | 0.000 | 4.801 eV |
| ▸ | S42 | B3g | 0.000 | 4.804 eV |
| ▸ | S43 | B3u | 1.387 | 4.839 eV |
| ▸ | S44 | B2g | 0.000 | 4.863 eV |
| ▸ | S45 | Au | 0.000 | 4.865 eV |
| ▸ | S46 | B1u | 0.002 | 4.874 eV |
| ▸ | S47 | B1g | 0.000 | 4.919 eV |
| ▸ | S48 | B3g | 0.000 | 4.957 eV |
| ▸ | S49 | Ag | 0.000 | 4.958 eV |
| ▸ | S50 | B3g | 0.000 | 4.972 eV |
| ▸ | S51 | B2u | 0.290 | 4.992 eV |
| ▸ | S52 | B1g | 0.000 | 5.007 eV |
| ▸ | S53 | B3u | 0.094 | 5.009 eV |
| ▸ | S54 | Ag | 0.000 | 5.032 eV |
| ▸ | S55 | Ag | 0.000 | 5.079 eV |
| ▸ | S56 | B3u | 0.074 | 5.119 eV |
| ▸ | S57 | B2u | 0.166 | 5.134 eV |
| ▸ | S58 | B2g | 0.000 | 5.144 eV |
| ▸ | S59 | B1g | 0.000 | 5.177 eV |
| ▸ | S60 | B3u | 0.000 | 5.189 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -67901.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 17:37:26
Added 2026-08-28 19:39:13
Legacy ID None
System
Full Name Sn-naphthalocyanine
Short Name SnNc
Formula C48H24N8Sn
Mass 831.5 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 |
|---|---|---|---|---|---|---|---|
| 1082 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix