REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+2 | B3g | 0 | -0.919 eV | ||
| LUMO+1 | B1u | 0 | -2.064 eV | ||
| LUMO ● | Au | 0 | -2.937 eV | ||
| HOMO ● | B1g | 2 | -10.658 eV | ||
| HOMO-1 | B3g | 2 | -10.765 eV | ||
| HOMO-2 | B2g | 2 | -10.797 eV | ||
| HOMO-3 | B2u | 2 | -10.812 eV | ||
| HOMO-4 | B3u | 2 | -11.329 eV | ||
| HOMO-5 | Ag | 2 | -11.463 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22674.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:08:16
Legacy ID None
System
Full Name Pyromellitic dianhydride
Short Name PMDA
Formula C10H2O6
Mass 218.1 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 |
|---|---|---|---|---|---|---|---|
| 1622 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix