REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B1 | 0 | 2.390 eV | ||
| LUMO+2 | B1 | 0 | 1.517 eV | ||
| LUMO+1 | A2 | 0 | 0.677 eV | ||
| LUMO ● | B1 | 0 | -0.366 eV | ||
| HOMO ● | A2 | 2 | -6.235 eV | ||
| HOMO-1 | B1 | 2 | -7.497 eV | ||
| HOMO-2 | A2 | 2 | -8.798 eV | ||
| HOMO-3 | B1 | 2 | -9.427 eV | ||
| HOMO-4 | A2 | 2 | -9.436 eV | ||
| HOMO-5 | A2 | 2 | -9.774 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24928.80
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:05:41
Legacy ID None
System
Full Name 4-Oligofuran
Short Name 4f
Formula C16H10O4
Mass 266.3 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1356 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix