Hexadecacyclo[40.15.1.14,16.123,35.02,41.03,21.06,15.09,14.022,40.025,34.028,33.044,53.047,52.054,58.020,60.039,59]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene (C60H30) - #2136

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 -0.245 eV
LUMO+2 A 0 -0.909 eV
LUMO+1 A 0 -1.323 eV
LUMO ● A 0 -1.349 eV
HOMO ● A 2 -6.747 eV
HOMO-1 A 2 -6.767 eV
HOMO-2 A 2 -7.269 eV
HOMO-3 A 2 -7.402 eV
HOMO-4 A 2 -7.405 eV
HOMO-5 A 2 -7.547 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -62690.34

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 19:55:05

Added 2026-09-15 07:56:46

Legacy ID None

System

Full Name Hexadecacyclo[40.15.1.14,16.123,35.02,41.03,21.06,15.09,14.022,40.025,34.028,33.044,53.047,52.054,58.020,60.039,59]hexaconta-1(57),2,4(60),5,7,9,11,13,15,17,19,21,23(59),24,26,28,30,32,34,36,38,40,42(58),43,45,47,49,51,53,55-triacontaene

Short Name CID11445613

Formula C60H30

Mass 750.9 u

Point Group C1

Orientation yx

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
2136 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM