REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 3.602 eV | ||
| LUMO+2 | B1 | 0 | 3.559 eV | ||
| LUMO+1 | A2 | 0 | 2.539 eV | ||
| LUMO ● | B1 | 0 | 1.879 eV | ||
| HOMO ● | B1 | 1 | 0.605 eV | ||
| HOMO-1 | B1 | 1 | -1.749 eV | ||
| HOMO-2 | A2 | 1 | -2.050 eV | ||
| HOMO-3 | A1 | 1 | -2.377 eV | ||
| HOMO-4 | A2 | 1 | -2.909 eV | ||
| HOMO-5 | B1 | 1 | -3.387 eV |
Calculation
XC Functional B3LYP
Basis Set 6-31G*
Charge -1.0
Spin 0.5
Total Energy [eV] -29002.66
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-22 08:50:53
Added 2026-07-23 15:44:52
Legacy ID 184
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
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
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