REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.194 eV | ||
| LUMO+2 | A | 0 | 0.003 eV | ||
| LUMO+1 | A | 0 | -0.516 eV | ||
| LUMO ● | A | 0 | -1.391 eV | ||
| HOMO ● | A | 2 | -6.161 eV | ||
| HOMO-1 | A | 2 | -7.189 eV | ||
| HOMO-2 | A | 2 | -7.719 eV | ||
| HOMO-3 | A | 2 | -8.016 eV | ||
| HOMO-4 | A | 2 | -8.442 eV | ||
| HOMO-5 | A | 2 | -8.585 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35537.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:36:11
Added 2026-09-14 07:33:34
Legacy ID None
System
Full Name Dibenzo[a,rst]naphtho[8,1,2-cde]pentaphene
Short Name Violanthrene B
PubChem CID 136015
Formula C34H18
Mass 426.5 u
Point Group C1
Orientation xy
Aliases nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{24,32}.0^{25,30}]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(32),21,23,25,27,29,33-heptadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1861 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix