REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B3g | 0 | -0.941 eV | ||
| LUMO+2 | B1u | 0 | -1.686 eV | ||
| LUMO+1 | B3g | 0 | -2.453 eV | ||
| LUMO ● | B1u | 0 | -3.160 eV | ||
| HOMO ● | B2g | 2 | -3.956 eV | ||
| HOMO-1 | Au | 2 | -4.596 eV | ||
| HOMO-2 | B2g | 2 | -5.278 eV | ||
| HOMO-3 | Au | 2 | -5.930 eV | ||
| HOMO-4 | B3g | 2 | -6.327 eV | ||
| HOMO-5 | B2g | 2 | -6.526 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -48125.01
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:35:06
Added 2026-07-23 15:46:40
Legacy ID 511
System
Full Name Undecacene
Short Name 11A
Formula C46H26
Mass 578.7 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 |
|---|---|---|---|---|---|---|---|
| 500 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 511 | |
| 513 | 6-31G* | NWChem | 0.0 | 1.0 | 524 | ||
| 739 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 870 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries