REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.419 eV | ||
| LUMO+2 | A" | 0 | 0.083 eV | ||
| LUMO+1 | A" | 0 | -0.571 eV | ||
| LUMO ● | A" | 0 | -1.253 eV | ||
| HOMO ● | A" | 2 | -6.387 eV | ||
| HOMO-1 | A" | 2 | -7.071 eV | ||
| HOMO-2 | A" | 2 | -7.713 eV | ||
| HOMO-3 | A" | 2 | -8.231 eV | ||
| HOMO-4 | A" | 2 | -8.605 eV | ||
| HOMO-5 | A" | 2 | -8.713 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:35:13
Legacy ID None
System
Full Name Octacyclo[16.12.0.02,15.03,12.04,9.05,30.019,28.021,26]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23,25,27,29-pentadecaene
Short Name CID138617
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1864 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix