Heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene (C26H14) - #1714

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 0.649 eV
LUMO+2 B2 0 -0.025 eV
LUMO+1 A2 0 -0.110 eV
LUMO ● B2 0 -1.057 eV
HOMO ● A2 2 -6.489 eV
HOMO-1 B2 2 -7.469 eV
HOMO-2 A2 2 -7.973 eV
HOMO-3 A2 2 -8.496 eV
HOMO-4 B2 2 -8.637 eV
HOMO-5 A2 2 -9.203 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27178.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:31:53

Legacy ID None

System

Full Name Heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21(26),22,24-tridecaene

Short Name naphtho(1,2,3,4-ghi)perylene

Formula C26H14

Mass 326.4 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
1714 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM