2-Ethyl-9H-carbazole (C14H13N) - #1212

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 A 0 1.875 eV
LUMO+2 A 0 1.742 eV
LUMO+1 A 0 1.174 eV
LUMO ● A 0 0.205 eV
HOMO ● A 2 -7.040 eV
HOMO-1 A 2 -7.167 eV
HOMO-2 A 2 -8.541 eV
HOMO-3 A 2 -9.225 eV
HOMO-4 A 2 -10.695 eV
HOMO-5 A 2 -10.788 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16207.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:39:51

Legacy ID None

System

Full Name 2-Ethyl-9H-carbazole

Short Name 2-ethyl-9H-carbazole

Formula C14H13N

Mass 195.3 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Atoms

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1212 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM