REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.538 eV | ||
| LUMO+2 | B2 | 0 | -0.913 eV | ||
| LUMO+1 | B2 | 0 | -1.280 eV | ||
| LUMO ● | A2 | 0 | -1.340 eV | ||
| HOMO ● | B2 | 2 | -5.666 eV | ||
| HOMO-1 | A2 | 2 | -5.935 eV | ||
| HOMO-2 | A2 | 2 | -6.217 eV | ||
| HOMO-3 | B2 | 2 | -6.664 eV | ||
| HOMO-4 | B2 | 2 | -6.994 eV | ||
| HOMO-5 | A2 | 2 | -7.471 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -31367.96
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:13:53
Added 2026-07-23 15:47:24
Legacy ID 655
System
Full Name 7-Phenacene
Short Name 7phenacene
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 28 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 21 | |
| 176 | 6-31G* | NWChem | -1.0 | 0.5 | 175 | ||
| 750 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 878 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1046 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 110 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 108 | |
| 148 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 146 | |
| 69 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 66 | |
| 601 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 614 | |
| 641 | 6-31G* | NWChem | 0.0 | 0.0 | 655 |
Input File
Output File
Coefficients
Serving Binaries