REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.360 eV | ||
| LUMO+2 | B1u | 0 | -0.751 eV | ||
| LUMO+1 | Au | 0 | -0.988 eV | ||
| LUMO ● | B2g | 0 | -2.596 eV | ||
| HOMO ● | Au | 2 | -5.381 eV | ||
| HOMO-1 | B3g | 2 | -5.867 eV | ||
| HOMO-2 | B1u | 2 | -6.504 eV | ||
| HOMO-3 | B2g | 2 | -6.744 eV | ||
| HOMO-4 | B3g | 2 | -7.025 eV | ||
| HOMO-5 | B1u | 2 | -7.209 eV |
Calculation
XC Functional PBE0
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -33407.19
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 14:16:11
Added 2026-07-23 15:47:26
Legacy ID 668
System
Full Name Diindenoperylene
Short Name DIP
Formula C32H16
Mass 400.5 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 |
|---|---|---|---|---|---|---|---|
| 270 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 271 | |
| 778 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 902 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 274 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 275 | |
| 272 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 273 | |
| 614 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 627 | |
| 653 | 6-31G* | NWChem | 0.0 | 0.0 | 668 |
Input File
Output File
Coefficients
Serving Binaries