REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -2.132 eV | ||
| LUMO+2 | B1u | 0 | -2.372 eV | ||
| LUMO+1 | Au | 0 | -3.077 eV | ||
| LUMO ● | B2g | 0 | -4.062 eV | ||
| HOMO ● | Au | 2 | -5.682 eV | ||
| HOMO-1 | B2g | 2 | -6.733 eV | ||
| HOMO-2 | B3g | 2 | -7.513 eV | ||
| HOMO-3 | Au | 2 | -7.700 eV | ||
| HOMO-4 | B3g | 2 | -7.807 eV | ||
| HOMO-5 | B1u | 2 | -7.863 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -58193.16
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-08-29 23:29:07
Added 2026-08-31 05:59:58
Legacy ID None
System
Full Name Quaterrylene-tetracarboxylic-dianhydride
Short Name QTCDA
Formula C44H16O6
Mass 640.6 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 |
|---|---|---|---|---|---|---|---|
| 1085 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1086 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries