REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.424 eV | ||
| LUMO+2 | A" | 0 | 0.163 eV | ||
| LUMO+1 | A" | 0 | -0.614 eV | ||
| LUMO ● | A" | 0 | -1.116 eV | ||
| HOMO ● | A" | 2 | -6.444 eV | ||
| HOMO-1 | A" | 2 | -6.968 eV | ||
| HOMO-2 | A" | 2 | -7.914 eV | ||
| HOMO-3 | A" | 2 | -8.377 eV | ||
| HOMO-4 | A" | 2 | -8.461 eV | ||
| HOMO-5 | A" | 2 | -8.736 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:31:52
Added 2026-09-14 09:07:03
Legacy ID None
System
Full Name Naphtho[8,1,2-abc]coronene
Short Name naphtho(8,1,2-abc)coronene
PubChem CID 6455216
Formula C30H14
Mass 374.4 u
Point Group Cs
Orientation xy
Aliases
Naphtho[5,4,3-abc]coronene
nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{5,30}.0^{6,27}.0^{20,29}.0^{23,28}]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-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 |
|---|---|---|---|---|---|---|---|
| 2057 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix