Hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (C26H16) - #1656

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 A 0 0.540 eV
LUMO+2 A 0 -0.009 eV
LUMO+1 A 0 -0.453 eV
LUMO ● A 0 -0.563 eV
HOMO ● A 2 -7.001 eV
HOMO-1 A 2 -7.218 eV
HOMO-2 A 2 -7.693 eV
HOMO-3 A 2 -8.091 eV
HOMO-4 A 2 -8.806 eV
HOMO-5 A 2 -9.386 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27209.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:17:22

Legacy ID None

System

Full Name Hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

Short Name dibenzo[c,g]chrysene

Formula C26H16

Mass 328.4 u

Point Group C1

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
1656 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM