REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.672 eV | ||
| LUMO+2 | A | 0 | -0.048 eV | ||
| LUMO+1 | A | 0 | -0.492 eV | ||
| LUMO ● | A | 0 | -0.880 eV | ||
| HOMO ● | A | 2 | -7.073 eV | ||
| HOMO-1 | A | 2 | -7.212 eV | ||
| HOMO-2 | A | 2 | -7.991 eV | ||
| HOMO-3 | A | 2 | -8.567 eV | ||
| HOMO-4 | A | 2 | -8.653 eV | ||
| HOMO-5 | A | 2 | -8.991 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32611.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:11:45
Added 2026-09-14 09:01:23
Legacy ID None
System
Full Name Difluorobenzo-[s]picene
Short Name difluorobenzo-[s]picene
PubChem CID 129827849
Formula C26H14F2
Mass 364.4 u
Point Group C1
Orientation xy
Aliases 8,9-difluorohexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5(10),6,8,12,14,16,19,21,23,25-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 2045 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix