REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.220 eV | ||
| LUMO+2 | B3g | 0 | -1.947 eV | ||
| LUMO+1 | B1u | 0 | -2.695 eV | ||
| LUMO ● | Au | 0 | -3.411 eV | ||
| HOMO ● | B3g | 2 | -3.752 eV | ||
| HOMO-1 | B2g | 2 | -4.383 eV | ||
| HOMO-2 | Au | 2 | -5.051 eV | ||
| HOMO-3 | B2g | 2 | -5.690 eV | ||
| HOMO-4 | Au | 2 | -6.277 eV | ||
| HOMO-5 | B1u | 2 | -6.344 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -52305.12
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:35:26
Added 2026-07-23 15:46:41
Legacy ID 512
System
Full Name Dodecacene
Short Name 12A
Formula C50H28
Mass 628.8 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 |
|---|---|---|---|---|---|---|---|
| 501 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 512 | |
| 514 | 6-31G* | NWChem | 0.0 | 1.0 | 525 | ||
| 871 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries