REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | Au | 0 | 0.697 eV | ||
| LUMO+2 | B1u | 0 | -0.215 eV | ||
| LUMO+1 | B2g | 0 | -0.355 eV | ||
| LUMO ● | Au | 0 | -1.748 eV | ||
| HOMO ● | B3g | 2 | -5.864 eV | ||
| HOMO-1 | B1u | 2 | -7.302 eV | ||
| HOMO-2 | B2g | 2 | -7.547 eV | ||
| HOMO-3 | Au | 2 | -8.286 eV | ||
| HOMO-4 | B3g | 2 | -8.761 eV | ||
| HOMO-5 | B1u | 2 | -9.008 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:21:54
Added 2026-09-14 08:55:04
Legacy ID None
System
Full Name Dibenzo[bc,kl]coronene
Short Name dibenzo(bc,kl)coronene
PubChem CID 136005
Formula C30H14
Mass 374.4 u
Point Group D2h
Orientation xy
Aliases
DIBENZ[BC,KL]CORONENE
nonacyclo[15.11.1.1^{6,26}.0^{2,15}.0^{3,12}.0^{4,27}.0^{5,10}.0^{21,29}.0^{23,28}]triaconta-1(29),2,4,6(30),7,9,11,13,15,17,19,21,23(28),24,26-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2031 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix