REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1u | 0 | -0.624 eV | ||
| LUMO+2 | B1u | 0 | -0.885 eV | ||
| LUMO+1 | Au | 0 | -1.052 eV | ||
| LUMO ● | B3g | 0 | -2.857 eV | ||
| HOMO ● | Au | 2 | -7.538 eV | ||
| HOMO-1 | B2g | 2 | -9.242 eV | ||
| HOMO-2 | B1u | 2 | -9.396 eV | ||
| HOMO-3 | B3g | 2 | -9.465 eV | ||
| HOMO-4 | B1g | 2 | -9.552 eV | ||
| HOMO-5 | B2u | 2 | -9.552 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36210.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:51:11
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 | |||
| 2022 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix