REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -0.777 eV | ||
| LUMO+2 | B3g | 0 | -1.133 eV | ||
| LUMO+1 | B1u | 0 | -2.118 eV | ||
| LUMO ● | B3g | 0 | -3.113 eV | ||
| HOMO ● | Au | 2 | -4.334 eV | ||
| HOMO-1 | B2g | 2 | -5.232 eV | ||
| HOMO-2 | Au | 2 | -6.107 eV | ||
| HOMO-3 | B1u | 2 | -6.519 eV | ||
| HOMO-4 | B2g | 2 | -6.885 eV | ||
| HOMO-5 | B3g | 2 | -7.167 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -35573.30
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:04:24
Legacy ID None
System
Full Name Octacene
Short Name 8A
Formula C34H20
Mass 428.5 u
Point Group D2h
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 497 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 508 | |
| 510 | 6-31G* | NWChem | 0.0 | 1.0 | 521 | ||
| 736 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 867 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries