REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -1.701 eV | ||
| LUMO+2 | B1u | 0 | -2.035 eV | ||
| LUMO+1 | Au | 0 | -2.152 eV | ||
| LUMO ● | B2g | 0 | -3.746 eV | ||
| HOMO ● | Au | 2 | -6.276 eV | ||
| HOMO-1 | B3u | 2 | -7.629 eV | ||
| HOMO-2 | B1g | 2 | -7.630 eV | ||
| HOMO-3 | B3g | 2 | -7.737 eV | ||
| HOMO-4 | B1u | 2 | -7.898 eV | ||
| HOMO-5 | B2g | 2 | -7.923 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -36213.73
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:11:55
Legacy ID None
System
Full Name perylenetetracarboxylic-diimide
Short Name PTCDI
Formula C24H10N2O4
Mass 390.4 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 775 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 899 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries