REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.105 eV | ||
| LUMO+2 | A" | 0 | -0.162 eV | ||
| LUMO+1 | A" | 0 | -0.715 eV | ||
| LUMO ● | A" | 0 | -1.271 eV | ||
| HOMO ● | A" | 2 | -6.734 eV | ||
| HOMO-1 | A" | 2 | -6.956 eV | ||
| HOMO-2 | A" | 2 | -7.417 eV | ||
| HOMO-3 | A" | 2 | -7.984 eV | ||
| HOMO-4 | A" | 2 | -8.304 eV | ||
| HOMO-5 | A" | 2 | -8.490 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39686.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:03:53
Added 2026-09-14 07:19:03
Legacy ID None
System
Full Name Dibenzo[a,m]indeno[1,2,3-ef]coronene
Short Name CID122198290
PubChem CID 122198290
Formula C38H18
Mass 474.6 u
Point Group Cs
Orientation xy
Aliases undecacyclo[28.7.1.0^{2,7}.0^{8,37}.0^{10,35}.0^{11,16}.0^{17,34}.0^{20,33}.0^{21,26}.0^{27,32}.0^{31,36}]octatriaconta-1(37),2,4,6,8,10(35),11,13,15,17(34),18,20(33),21,23,25,27(32),28,30(38),31(36)-nonadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1833 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix