REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | 2.173 eV | ||
| LUMO+2 | A1 | 0 | 2.093 eV | ||
| LUMO+1 | A2 | 0 | -1.223 eV | ||
| LUMO ● | B1 | 0 | -2.118 eV | ||
| HOMO ● | A2 | 2 | -5.052 eV | ||
| HOMO-1 | B1 | 2 | -6.104 eV | ||
| HOMO-2 | A2 | 2 | -7.998 eV | ||
| HOMO-3 | B1 | 2 | -8.814 eV | ||
| HOMO-4 | A1 | 2 | -8.835 eV | ||
| HOMO-5 | B2 | 2 | -9.546 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -10489.83
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:59:07
Added 2026-07-23 15:45:01
Legacy ID 200
System
Full Name Azulene
Short Name azulene
Formula C10H8
Mass 128.2 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 199 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 199 | |
| 812 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1002 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 200 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 200 | |
| 201 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 201 |
Input File
Output File
Coefficients
Serving Binaries