1,6-Dimethoxypyrene (C18H14O2) - #1188

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 Bg 0 1.746 eV
LUMO+2 Bg 0 1.086 eV
LUMO+1 Au 0 0.381 eV
LUMO ● Au 0 -0.360 eV
HOMO ● Bg 2 -6.169 eV
HOMO-1 Bg 2 -7.685 eV
HOMO-2 Au 2 -8.096 eV
HOMO-3 Au 2 -8.518 eV
HOMO-4 Au 2 -9.666 eV
HOMO-5 Bg 2 -10.067 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22976.26

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 13:48:00

Added 2026-09-10 19:35:57

Legacy ID None

System

Full Name 1,6-Dimethoxypyrene

Short Name 1,6-dimethoxypyrene

PubChem CID 9543291

Formula C18H14O2

Mass 262.3 u

Point Group C2h

Orientation xy

Aliases Pyrene, 1,6-dimethoxy-

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1188 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM