REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | E1g | 0 | -2.033 eV | ||
| LUMO+2 | E1g | 0 | -2.033 eV | ||
| LUMO+1 | E2u | 0 | -2.041 eV | ||
| LUMO ● | E2u | 0 | -2.041 eV | ||
| HOMO ● | E2u | 2 | -5.105 eV | ||
| HOMO-1 | E2u | 2 | -5.105 eV | ||
| HOMO-2 | E1g | 2 | -5.121 eV | ||
| HOMO-3 | E1g | 2 | -5.121 eV | ||
| HOMO-4 | B1g | 2 | -5.500 eV | ||
| HOMO-5 | A1u | 2 | -5.553 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -75253.20
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:46:50
Added 2026-07-23 15:45:57
Legacy ID 377
System
Full Name Super-kekulene
Short Name C72H36
Formula C72H36
Mass 901.1 u
Point Group D6h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 371 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 377 | |
| 800 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 893 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries