REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.775 eV | ||
| LUMO+2 | A | 0 | 0.099 eV | ||
| LUMO+1 | A | 0 | -0.139 eV | ||
| LUMO ● | A | 0 | -0.532 eV | ||
| HOMO ● | A | 2 | -6.998 eV | ||
| HOMO-1 | A | 2 | -7.454 eV | ||
| HOMO-2 | A | 2 | -7.981 eV | ||
| HOMO-3 | A | 2 | -8.607 eV | ||
| HOMO-4 | A | 2 | -9.107 eV | ||
| HOMO-5 | A | 2 | -9.480 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23029.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:46:39
Added 2026-09-10 20:25:30
Legacy ID None
System
Full Name Benzo[a]triphenylene
Short Name Benzo(G)chrysene
PubChem CID 9140
Formula C22H14
Mass 278.4 u
Point Group C1
Orientation xy
Aliases
BENZO[G]CHRYSENE
pentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1449 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix