REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.619 eV | ||
| LUMO+2 | A" | 0 | 0.238 eV | ||
| LUMO+1 | A" | 0 | -0.073 eV | ||
| LUMO ● | A" | 0 | -1.352 eV | ||
| HOMO ● | A" | 2 | -6.227 eV | ||
| HOMO-1 | A" | 2 | -7.611 eV | ||
| HOMO-2 | A" | 2 | -8.080 eV | ||
| HOMO-3 | A" | 2 | -8.333 eV | ||
| HOMO-4 | A" | 2 | -8.441 eV | ||
| HOMO-5 | A" | 2 | -9.101 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27177.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:29:07
Added 2026-09-10 21:34:36
Legacy ID None
System
Full Name Naphtho[8,1,2-bcd]perylene
Short Name naphtho(8,1,2-bcd)perylene
PubChem CID 123027
Formula C26H14
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases heptacyclo[15.7.1.1^{2,6}.0^{3,16}.0^{4,13}.0^{5,10}.0^{21,25}]hexacosa-1(24),2(26),3(16),4(13),5(10),6,8,11,14,17,19,21(25),22-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 |
|---|---|---|---|---|---|---|---|
| 1723 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix