REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Bu | 0 | 2.445 eV | ||
| LUMO+2 | Bg | 0 | 1.514 eV | ||
| LUMO+1 | Au | 0 | -0.057 eV | ||
| LUMO ● | Bg | 0 | -1.813 eV | ||
| HOMO ● | Au | 2 | -5.133 eV | ||
| HOMO-1 | Bg | 2 | -6.654 eV | ||
| HOMO-2 | Au | 2 | -7.936 eV | ||
| HOMO-3 | Bg | 2 | -8.896 eV | ||
| HOMO-4 | Ag | 2 | -9.400 eV | ||
| HOMO-5 | Au | 2 | -9.509 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -10563.59
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:20:16
Added 2026-07-23 15:45:12
Legacy ID 241
System
Full Name Decapentaene
Short Name t-10A
Formula C10H12
Mass 132.2 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 240 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 241 | |
| 833 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 953 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 260 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 261 | |
| 250 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 251 |
Input File
Output File
Coefficients
Serving Binaries