10,12-Dihydroindeno[2,1-b]fluorene (C20H14) - #1092

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 B1 0 0.988 eV
LUMO+2 A2 0 0.929 eV
LUMO+1 A2 0 0.214 eV
LUMO ● B1 0 -0.031 eV
HOMO ● A2 2 -7.067 eV
HOMO-1 B1 2 -7.639 eV
HOMO-2 A2 2 -8.340 eV
HOMO-3 B1 2 -8.383 eV
HOMO-4 B1 2 -9.069 eV
HOMO-5 A2 2 -9.585 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20955.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 09:20:34

Legacy ID None

System

Full Name 10,12-Dihydroindeno[2,1-b]fluorene

Short Name 10,12-dihydroindeno[2,1-b]fluorene

Formula C20H14

Mass 254.3 u

Point Group C2v

Orientation yz

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
1092 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM