REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.583 eV | ||
| LUMO+2 | A" | 0 | 1.001 eV | ||
| LUMO+1 | A" | 0 | 0.249 eV | ||
| LUMO ● | A" | 0 | -1.496 eV | ||
| HOMO ● | A" | 2 | -7.615 eV | ||
| HOMO-1 | A" | 2 | -8.240 eV | ||
| HOMO-2 | A' | 2 | -8.526 eV | ||
| HOMO-3 | A" | 2 | -8.941 eV | ||
| HOMO-4 | A' | 2 | -10.305 eV | ||
| HOMO-5 | A" | 2 | -10.552 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16611.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:43:05
Legacy ID None
System
Full Name 2-Methylphenazine
Short Name 2-methylphenazine
Formula C13H10N2
Mass 194.2 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1233 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix