REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.831 eV | ||
| LUMO+2 | A" | 0 | 0.354 eV | ||
| LUMO+1 | A" | 0 | -0.138 eV | ||
| LUMO ● | A" | 0 | -0.929 eV | ||
| HOMO ● | A" | 2 | -6.550 eV | ||
| HOMO-1 | A" | 2 | -7.343 eV | ||
| HOMO-2 | A" | 2 | -7.539 eV | ||
| HOMO-3 | A" | 2 | -8.427 eV | ||
| HOMO-4 | A" | 2 | -8.505 eV | ||
| HOMO-5 | A" | 2 | -9.459 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45738.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:26:30
Legacy ID None
System
Full Name 7-Methyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
Short Name CID57894795
Formula C23H14S2
Mass 354.5 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 |
|---|---|---|---|---|---|---|---|
| 1970 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix