13,14,15,16-Tetrafluorohexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene (C26H12F4) - #1826

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 B 0 0.011 eV
LUMO+2 A 0 -0.013 eV
LUMO+1 A 0 -0.876 eV
LUMO ● B 0 -0.911 eV
HOMO ● A 2 -7.175 eV
HOMO-1 B 2 -7.610 eV
HOMO-2 B 2 -8.033 eV
HOMO-3 A 2 -8.234 eV
HOMO-4 A 2 -9.129 eV
HOMO-5 B 2 -9.440 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38013.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:15:35

Legacy ID None

System

Full Name 13,14,15,16-Tetrafluorohexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene

Short Name CID11304127

Formula C26H12F4

Mass 400.4 u

Point Group C2

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
1826 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM