REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.226 eV | ||
| LUMO+2 | A | 0 | -0.803 eV | ||
| LUMO+1 | A | 0 | -1.509 eV | ||
| LUMO ● | A | 0 | -1.539 eV | ||
| HOMO ● | A | 2 | -5.687 eV | ||
| HOMO-1 | A | 2 | -5.823 eV | ||
| HOMO-2 | A | 2 | -6.331 eV | ||
| HOMO-3 | A | 2 | -6.940 eV | ||
| HOMO-4 | A | 2 | -7.594 eV | ||
| HOMO-5 | A | 2 | -7.909 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -23035.67
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-17 11:35:40
Added 2026-08-17 18:46:13
Legacy ID None
System
Full Name Pentahelicene
Short Name [5]helicene
PubChem CID 67444
Formula C22H14
Mass 278.4 u
Point Group C2
Orientation xy
Aliases
Dibenzo[c,g]phenanthrene
pentacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{17,22}]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-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 |
|---|---|---|---|---|---|---|---|
| 817 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1006 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries