REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 1.546 eV | ||
| LUMO+2 | Bg | 0 | 0.561 eV | ||
| LUMO+1 | Au | 0 | -0.864 eV | ||
| LUMO ● | Bg | 0 | -2.424 eV | ||
| HOMO ● | Au | 2 | -4.574 eV | ||
| HOMO-1 | Bg | 2 | -5.902 eV | ||
| HOMO-2 | Au | 2 | -7.036 eV | ||
| HOMO-3 | Bg | 2 | -7.893 eV | ||
| HOMO-4 | Ag | 2 | -8.135 eV | ||
| HOMO-5 | Bu | 2 | -8.281 eV |
Calculation
XC Functional PBE
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -10549.04
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 09:21:54
Added 2026-07-23 15:45:13
Legacy ID 251
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