REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2g | 0 | 1.015 eV | ||
| LUMO+2 | B1u | 0 | 0.321 eV | ||
| LUMO+1 | Au | 0 | -0.204 eV | ||
| LUMO ● | B3g | 0 | -2.051 eV | ||
| HOMO ● | Au | 2 | -6.878 eV | ||
| HOMO-1 | B2g | 2 | -7.050 eV | ||
| HOMO-2 | B1u | 2 | -8.031 eV | ||
| HOMO-3 | B2g | 2 | -8.302 eV | ||
| HOMO-4 | B1u | 2 | -8.514 eV | ||
| HOMO-5 | B3g | 2 | -8.875 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25069.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:36:09
Added 2026-09-10 21:20:17
Legacy ID None
System
Full Name Dicyclopenta[cd,lm]perylene
Short Name dicyclopenta(cd,lm)perylene
PubChem CID 157703
Formula C24H12
Mass 300.4 u
Point Group D2h
Orientation xy
Aliases heptacyclo[13.5.2.2^{2,5}.0^{3,11}.0^{4,8}.0^{12,21}.0^{18,22}]tetracosa-1(21),2,4,6,8,10,12,14,16,18(22),19,23-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1667 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix