Hexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (C26H16) - #1647

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 0.379 eV
LUMO+2 A2 0 0.355 eV
LUMO+1 B1 0 -0.293 eV
LUMO ● A2 0 -1.148 eV
HOMO ● A2 2 -6.531 eV
HOMO-1 B1 2 -7.308 eV
HOMO-2 B1 2 -7.946 eV
HOMO-3 A2 2 -8.107 eV
HOMO-4 A2 2 -8.967 eV
HOMO-5 B1 2 -9.088 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27209.88

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:14:36

Legacy ID None

System

Full Name Hexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

Short Name dibenzo(a,l)naphthacene

Formula C26H16

Mass 328.4 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
1647 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM