Octacyclo[12.12.0.02,7.03,25.08,13.012,16.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene (C26H12) - #1465

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 B2g 0 0.980 eV
LUMO+2 B3g 0 0.057 eV
LUMO+1 B1u 0 -0.758 eV
LUMO ● B2g 0 -1.112 eV
HOMO ● B1u 2 -7.159 eV
HOMO-1 Au 2 -7.568 eV
HOMO-2 Au 2 -7.709 eV
HOMO-3 B3g 2 -7.848 eV
HOMO-4 B2g 2 -8.455 eV
HOMO-5 B3g 2 -9.456 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27142.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:29:35

Legacy ID None

System

Full Name Octacyclo[12.12.0.02,7.03,25.08,13.012,16.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene

Short Name CID11186388

Formula C26H12

Mass 324.4 u

Point Group D2h

Orientation xy

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
1465 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM