REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2g | 0 | -1.094 eV | ||
| LUMO+2 | B1u | 0 | -1.284 eV | ||
| LUMO+1 | Au | 0 | -2.184 eV | ||
| LUMO ● | B2g | 0 | -3.299 eV | ||
| HOMO ● | Au | 2 | -6.689 eV | ||
| HOMO-1 | B2g | 2 | -7.969 eV | ||
| HOMO-2 | B3g | 2 | -8.917 eV | ||
| HOMO-3 | Au | 2 | -9.107 eV | ||
| HOMO-4 | B3g | 2 | -9.200 eV | ||
| HOMO-5 | B1u | 2 | -9.255 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -58158.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-08-31 07:59:43
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
Transition Matrix