Cyclopenta[bc]coronene (C26H12) - #1629

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 B2 0 0.723 eV
LUMO+2 A2 0 0.423 eV
LUMO+1 B2 0 -0.619 eV
LUMO ● A2 0 -1.322 eV
HOMO ● B2 2 -6.888 eV
HOMO-1 A2 2 -7.115 eV
HOMO-2 B2 2 -7.446 eV
HOMO-3 A2 2 -8.502 eV
HOMO-4 B2 2 -8.736 eV
HOMO-5 A2 2 -9.260 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27145.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:55:42

Added 2026-09-10 21:09:52

Legacy ID None

System

Full Name Cyclopenta[bc]coronene

Short Name cyclopenta[bc]coronene

PubChem CID 86260241

Formula C26H12

Mass 324.4 u

Point Group C2v

Orientation zx

Aliases octacyclo[16.7.1.0^{4,25}.0^{6,23}.0^{9,22}.0^{12,21}.0^{15,20}.0^{19,24}]hexacosa-1(26),2,4(25),5,7,9(22),10,12(21),13,15(20),16,18,23-tridecaene

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
1629 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM