2,7-Dimethylpyrene (C18H14) - #1269

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 Ag 0 1.435 eV
LUMO+2 Ag 0 0.913 eV
LUMO+1 Au 0 0.351 eV
LUMO ● Au 0 -0.609 eV
HOMO ● Ag 2 -6.748 eV
HOMO-1 Ag 2 -7.412 eV
HOMO-2 Au 2 -8.562 eV
HOMO-3 Au 2 -9.074 eV
HOMO-4 Au 2 -9.487 eV
HOMO-5 Ag 2 -10.310 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18882.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:50:33

Legacy ID None

System

Full Name 2,7-Dimethylpyrene

Short Name 2,7-dimethylpyrene

Formula C18H14

Mass 230.3 u

Point Group Ci

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
1269 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM