REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.465 eV | ||
| LUMO+2 | B3g | 0 | -0.602 eV | ||
| LUMO+1 | B1u | 0 | -1.467 eV | ||
| LUMO ● | B3g | 0 | -2.382 eV | ||
| HOMO ● | B1u | 1 | -4.161 eV | ||
| HOMO-1 | B2g | 1 | -4.437 eV | ||
| HOMO-2 | Au | 1 | -5.047 eV | ||
| HOMO-3 | B2g | 1 | -5.832 eV | ||
| HOMO-4 | B3g | 1 | -6.375 eV | ||
| HOMO-5 | Au | 1 | -6.538 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge 0.0
Spin 1.0
Total Energy [eV] -39764.11
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 13:43:25
Added 2026-07-23 15:46:53
Legacy ID 539
System
Full Name Nonacene (triplet)
Short Name 9A_triplet
Formula C38H22
Mass 478.6 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 |
|---|---|---|---|---|---|---|---|
| 528 | B3LYP | 6-31G* | NWChem | 0.0 | 1.0 | 539 |
Input File
Output File
Coefficients
Serving Binaries