REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.183 eV | ||
| LUMO+2 | B1u | 0 | -1.522 eV | ||
| LUMO+1 | Au | 0 | -1.722 eV | ||
| LUMO ● | B2g | 0 | -3.095 eV | ||
| HOMO ● | Au | 2 | -4.668 eV | ||
| HOMO-1 | B3g | 2 | -4.984 eV | ||
| HOMO-2 | B1u | 2 | -5.532 eV | ||
| HOMO-3 | B2g | 2 | -5.776 eV | ||
| HOMO-4 | B3g | 2 | -6.025 eV | ||
| HOMO-5 | B1u | 2 | -6.213 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -33403.78
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:26:07
Added 2026-07-23 15:45:15
Legacy ID 273
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
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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