2,3-Dimethylphenazine (C14H12N2) - #1258

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B2 0 1.652 eV
LUMO+2 B2 0 1.074 eV
LUMO+1 A2 0 0.354 eV
LUMO ● B2 0 -1.418 eV
HOMO ● A2 2 -7.514 eV
HOMO-1 B2 2 -8.089 eV
HOMO-2 A1 2 -8.455 eV
HOMO-3 A2 2 -8.832 eV
HOMO-4 B1 2 -10.235 eV
HOMO-5 B2 2 -10.342 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -17681.30

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:48:37

Legacy ID None

System

Full Name 2,3-Dimethylphenazine

Short Name 2,3-dimethylphenazine

Formula C14H12N2

Mass 208.3 u

Point Group C2v

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1258 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM