REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | 0.095 eV | ||
| LUMO+2 | Au | 0 | -0.759 eV | ||
| LUMO+1 | Bg | 0 | -1.194 eV | ||
| LUMO ● | Au | 0 | -2.498 eV | ||
| HOMO ● | Bg | 2 | -4.450 eV | ||
| HOMO-1 | Au | 2 | -6.132 eV | ||
| HOMO-2 | Bg | 2 | -6.610 eV | ||
| HOMO-3 | Bg | 2 | -6.665 eV | ||
| HOMO-4 | Au | 2 | -7.494 eV | ||
| HOMO-5 | Au | 2 | -8.053 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -27129.10
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:16:24
Legacy ID None
System
Full Name 6,13-Pentacenediol
Short Name P2OH2
Formula C22H14O2
Mass 310.4 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 907 | B3LYP | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries