REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 0.622 eV | ||
| LUMO+2 | A" | 0 | 0.360 eV | ||
| LUMO+1 | A" | 0 | 0.262 eV | ||
| LUMO ● | A" | 0 | -0.910 eV | ||
| HOMO ● | A" | 2 | -6.753 eV | ||
| HOMO-1 | A" | 2 | -7.344 eV | ||
| HOMO-2 | A" | 2 | -7.497 eV | ||
| HOMO-3 | A" | 2 | -8.156 eV | ||
| HOMO-4 | A" | 2 | -8.301 eV | ||
| HOMO-5 | A" | 2 | -8.931 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -120825.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:28:22
Legacy ID None
System
Full Name 5,13,18-Trithia-26-selenaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6,8,10,15,17(25),19,21,23-undecaene
Short Name CID57913386
Formula C22H10S3Se
Mass 449.5 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1975 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix