REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.794 eV | ||
| LUMO+2 | B1u | 0 | -1.418 eV | ||
| LUMO+1 | B3g | 0 | -2.327 eV | ||
| LUMO ● | B1u | 0 | -3.215 eV | ||
| HOMO ● | B2g | 2 | -4.246 eV | ||
| HOMO-1 | Au | 2 | -5.051 eV | ||
| HOMO-2 | B2g | 2 | -5.857 eV | ||
| HOMO-3 | B3g | 2 | -6.511 eV | ||
| HOMO-4 | Au | 2 | -6.595 eV | ||
| HOMO-5 | B1u | 2 | -7.066 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39752.56
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:04:30
Legacy ID None
System
Full Name Nonacene
Short Name 9A
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 |
|---|---|---|---|---|---|---|---|
| 498 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 509 | |
| 511 | 6-31G* | NWChem | 0.0 | 1.0 | 522 | ||
| 737 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 868 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries