REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Ag | 0 | 0.433 eV | ||
| LUMO+2 | Au | 0 | -0.160 eV | ||
| LUMO+1 | Ag | 0 | -0.399 eV | ||
| LUMO ● | Au | 0 | -1.229 eV | ||
| HOMO ● | Ag | 2 | -6.697 eV | ||
| HOMO-1 | Au | 2 | -7.623 eV | ||
| HOMO-2 | Ag | 2 | -7.648 eV | ||
| HOMO-3 | Au | 2 | -8.268 eV | ||
| HOMO-4 | Ag | 2 | -8.419 eV | ||
| HOMO-5 | Au | 2 | -8.433 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38562.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:55:42
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-bis(4-methylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID23530265
Formula C30H24N2O2
Mass 444.5 u
Point Group Ci
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1903 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix