REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.573 eV | ||
| LUMO+2 | A1 | 0 | -0.767 eV | ||
| LUMO+1 | E1 | 0 | -2.200 eV | ||
| LUMO ● | E1 | 0 | -2.200 eV | ||
| HOMO ● | E1 | 2 | -5.284 eV | ||
| HOMO-1 | E1 | 2 | -5.284 eV | ||
| HOMO-2 | E2 | 2 | -5.529 eV | ||
| HOMO-3 | E2 | 2 | -5.529 eV | ||
| HOMO-4 | E2 | 2 | -7.162 eV | ||
| HOMO-5 | E2 | 2 | -7.162 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -20875.92
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-23 08:26:16
Added 2026-07-23 15:47:47
Legacy ID 728
System
Full Name Corannulene
Short Name corannulene
Formula C20H10
Mass 250.3 u
Point Group C5v
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 |
|---|---|---|---|---|---|---|---|
| 711 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 727 | |
| 816 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 947 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 713 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 729 | |
| 712 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 728 |
Input File
Output File
Coefficients
Serving Binaries