REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.362 eV | ||
| LUMO+2 | B2g | 0 | -0.436 eV | ||
| LUMO+1 | B3g | 0 | -1.127 eV | ||
| LUMO ● | B1u | 0 | -1.736 eV | ||
| HOMO ● | B3g | 2 | -5.262 eV | ||
| HOMO-1 | B1u | 2 | -5.807 eV | ||
| HOMO-2 | B3g | 2 | -6.490 eV | ||
| HOMO-3 | Au | 2 | -6.712 eV | ||
| HOMO-4 | B2g | 2 | -6.738 eV | ||
| HOMO-5 | Au | 2 | -6.799 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -37755.64
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 10:39:05
Added 2026-07-23 15:45:45
Legacy ID 353
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