Hexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene (C23H14) - #1469

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 1.028 eV
LUMO+2 B2 0 0.290 eV
LUMO+1 A2 0 -0.072 eV
LUMO ● B2 0 -0.650 eV
HOMO ● A2 2 -6.893 eV
HOMO-1 B2 2 -7.389 eV
HOMO-2 A2 2 -7.712 eV
HOMO-3 A2 2 -8.859 eV
HOMO-4 B2 2 -8.875 eV
HOMO-5 B2 2 -9.560 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24066.55

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:30:52

Legacy ID None

System

Full Name Hexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene

Short Name CID11781261

Formula C23H14

Mass 290.4 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
1469 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM