REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.020 eV | ||
| LUMO+2 | A" | 0 | -0.049 eV | ||
| LUMO+1 | A" | 0 | -0.358 eV | ||
| LUMO ● | A" | 0 | -0.786 eV | ||
| HOMO ● | A" | 2 | -6.864 eV | ||
| HOMO-1 | A" | 2 | -7.267 eV | ||
| HOMO-2 | A" | 2 | -7.650 eV | ||
| HOMO-3 | A" | 2 | -8.033 eV | ||
| HOMO-4 | A" | 2 | -8.384 eV | ||
| HOMO-5 | A" | 2 | -8.959 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:50:09
Added 2026-09-14 09:11:45
Legacy ID None
System
Full Name Phenanthro[9,10-b]chrysene
Short Name phenanthro[9,10-b]chrysene
PubChem CID 13879647
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation xy
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{7,12}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4(13),5,7,9,11,14,16,19,21,23,25,27,29-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 |
|---|---|---|---|---|---|---|---|
| 2066 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix