REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.206 eV | ||
| LUMO+2 | A | 0 | -0.440 eV | ||
| LUMO+1 | B3 | 0 | -0.691 eV | ||
| LUMO ● | B1 | 0 | -1.623 eV | ||
| HOMO ● | B2 | 2 | -6.807 eV | ||
| HOMO-1 | A | 2 | -6.902 eV | ||
| HOMO-2 | B3 | 2 | -7.549 eV | ||
| HOMO-3 | B1 | 2 | -8.205 eV | ||
| HOMO-4 | B2 | 2 | -10.133 eV | ||
| HOMO-5 | A | 2 | -10.188 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20952.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:13:17
Legacy ID None
System
Full Name 6-Azulen-6-ylazulene
Short Name 6,6'-biazulenyl
Formula C20H14
Mass 254.3 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 1390 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix