REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 2.090 eV | ||
| LUMO+2 | B2g | 0 | 2.078 eV | ||
| LUMO+1 | B1u | 0 | 2.001 eV | ||
| LUMO ● | B3g | 0 | 1.129 eV | ||
| HOMO ● | B1u | 1 | 0.296 eV | ||
| HOMO-1 | B3g | 1 | -2.521 eV | ||
| HOMO-2 | B1u | 1 | -3.268 eV | ||
| HOMO-3 | Au | 1 | -3.919 eV | ||
| HOMO-4 | B3g | 1 | -3.979 eV | ||
| HOMO-5 | B2g | 1 | -4.059 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -37756.35
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:41:49
Added 2026-07-23 15:45:49
Legacy ID 363
System
Full Name Sexiphenyl_twist00
Short Name 6P_twist00
Formula C36H26
Mass 458.6 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 |
|---|---|---|---|---|---|---|---|
| 348 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 353 | |
| 358 | 6-31G* | NWChem | -1.0 | 0.5 | 363 |
Input File
Output File
Coefficients
Serving Binaries