predinit

A dataset containing the predicted internal energy E and HOMO-LUMO gap
for the phenol

datasets

Autonomous generation of novel organic compounds with target physicochemical properties
initially constrained by the user. This package has the ambition to become an unavoidable tool in the innovation of novel
materials and/or drugs with specific target properties.

Guillaume Lambard

iqspr

Inverse Molecular Design

predinit function

A matrix with 1 row of 2 variables:<dl class="dl-horizontal">
 <dt>E</dt><dd>internal energy, in kJ/mol</dd>
 <dt>HOMO-LUMO gap</dt><dd>HOMO-LUMO gap, in eV</dd>
 ...
</dl>

Format

Table of predicted internal energy E and HOMO-LUMO gap for the phenol — predinit

A matrix with 1 row of 2 variables:<dl class='dl-horizontal'>
 <dt>E</dt><dd>internal energy, in kJ/mol</dd>
 <dt>HOMO-LUMO gap</dt><dd>HOMO-LUMO gap, in eV</dd>
 ...
</dl>

predinit: Table of predicted internal energy E and HOMO-LUMO gap for the phenol

Description

Usage

Arguments

Format