Decacyclo[16.16.0.02,11.03,8.04,33.012,17.016,21.019,28.020,25.029,34]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene (C34H16) - #1901

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 Au 0 0.158 eV
LUMO+2 Bg 0 -0.183 eV
LUMO+1 Au 0 -0.339 eV
LUMO ● Bg 0 -1.338 eV
HOMO ● Au 2 -6.215 eV
HOMO-1 Au 2 -7.378 eV
HOMO-2 Bg 2 -7.502 eV
HOMO-3 Bg 2 -8.013 eV
HOMO-4 Au 2 -8.430 eV
HOMO-5 Bg 2 -8.656 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35506.43

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:54:34

Legacy ID None

System

Full Name Decacyclo[16.16.0.02,11.03,8.04,33.012,17.016,21.019,28.020,25.029,34]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene

Short Name CID21083033

Formula C34H16

Mass 424.5 u

Point Group C2h

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
1901 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM