REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | -0.069 eV | ||
| LUMO+2 | A2 | 0 | -0.909 eV | ||
| LUMO+1 | B1 | 0 | -1.190 eV | ||
| LUMO ● | B1 | 0 | -2.320 eV | ||
| HOMO ● | B1 | 2 | -4.896 eV | ||
| HOMO-1 | A2 | 2 | -5.253 eV | ||
| HOMO-2 | A2 | 2 | -5.920 eV | ||
| HOMO-3 | A1 | 2 | -6.244 eV | ||
| HOMO-4 | B1 | 2 | -6.649 eV | ||
| HOMO-5 | A2 | 2 | -6.787 eV |
Calculation
XC Functional HSE06
Basis Set 6-31G*
Charge 0.0
Spin 0.0
Total Energy [eV] -28977.52
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:24:34
Added 2026-07-23 15:44:32
Legacy ID 117
System
Full Name Dihydro-tetraaza-hexacene (isomer b)
Short Name DHTA6b
Formula C22H14N4
Mass 334.4 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 |
|---|---|---|---|---|---|---|---|
| 37 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 30 | |
| 185 | 6-31G* | NWChem | -1.0 | 0.5 | 184 | ||
| 854 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 972 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 119 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 117 | |
| 154 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 152 | |
| 78 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 75 |
Input File
Output File
Coefficients
Serving Binaries