Dodecacyclo[19.15.1.18,32.02,19.03,16.04,13.05,36.06,33.07,12.025,37.026,35.029,34]octatriaconta-1(37),2(19),3(16),4(13),5(36),6,8(38),9,11,14,17,20,22,24,26(35),27,29(34),30,32-nonadecaene (C38H16) - #2037

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 0.020 eV
LUMO+2 Bg 0 -0.187 eV
LUMO+1 Au 0 -0.320 eV
LUMO ● Bg 0 -1.790 eV
HOMO ● Au 2 -5.810 eV
HOMO-1 Bg 2 -7.343 eV
HOMO-2 Au 2 -7.429 eV
HOMO-3 Bg 2 -7.777 eV
HOMO-4 Bg 2 -8.043 eV
HOMO-5 Au 2 -8.575 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39654.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:57:34

Legacy ID None

System

Full Name Dodecacyclo[19.15.1.18,32.02,19.03,16.04,13.05,36.06,33.07,12.025,37.026,35.029,34]octatriaconta-1(37),2(19),3(16),4(13),5(36),6,8(38),9,11,14,17,20,22,24,26(35),27,29(34),30,32-nonadecaene

Short Name dibenzo[hi,st]ovalene

Formula C38H16

Mass 472.5 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
2037 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM