Undecacyclo[22.10.2.0^{2,7}.0^{8,33}.0^{10,31}.0^{13,30}.0^{16,29}.0^{19,28}.0^{21,26}.0^{25,34}.0^{27,32}]hexatriaconta-1(34),2,4,6,8(33),9,11,13(30),14,16(29),17,19,21(26),22,24,27,31,35-octadecaene (C36H16) - #2013

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 A" 0 0.066 eV
LUMO+2 A" 0 -0.070 eV
LUMO+1 A" 0 -0.686 eV
LUMO ● A" 0 -1.265 eV
HOMO ● A" 2 -6.315 eV
HOMO-1 A" 2 -6.888 eV
HOMO-2 A" 2 -7.730 eV
HOMO-3 A" 2 -8.016 eV
HOMO-4 A" 2 -8.230 eV
HOMO-5 A" 2 -8.626 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37580.89

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 11:54:09

Added 2026-09-14 08:46:45

Legacy ID None

System

Full Name Undecacyclo[22.10.2.0^{2,7}.0^{8,33}.0^{10,31}.0^{13,30}.0^{16,29}.0^{19,28}.0^{21,26}.0^{25,34}.0^{27,32}]hexatriaconta-1(34),2,4,6,8(33),9,11,13(30),14,16(29),17,19,21(26),22,24,27,31,35-octadecaene

Short Name benzovalene

PubChem CID 85994490

Formula C36H16

Mass 448.5 u

Point Group Cs

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
2013 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM