Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set

Keyphrases

• First-principles 100%
• Training Set 100%
• Linear Regression 100%
• Mean Absolute Deviation 66%
• B3LYP 66%
• Organic-inorganic 33%
• Barrier Height 33%
• Quantum Chemical Calculations 33%
• Reaction Barrier 33%
• Natural Bond Orbital 33%
• Transfer Hydrogenation 33%
• B3LYP/6-31G 33%
• New Descriptor 33%
• Inorganic Molecules 33%
• Calculation Error 33%
• Inorganic Radicals 33%

Chemistry

• First Principle 100%
• DFT-B3LYP Calculation 100%
• Transfer Reaction 33%
• Quantum Chemical Calculations 33%
• Hydrogen Transfer 33%
• Natural Bond Orbital Analysis 33%

Chemical Engineering

• Hydrogen Transfer 100%