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Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods
Anders S. Christensen, Jimmy Charnley Kromann,
Jan Halborg Jensen
, Qiang Cui
*
*
Corresponding author af dette arbejde
Kemisk Institut
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Engineering
Binding Energy
100%
Interaction Energy
75%
Mols
75%
Gas-Phase
75%
Root-Mean-Squared Error
50%
Monomer
25%
Measured Data
25%
Chemistry
Intermolecular Force
100%
Binding Energy
100%
Condensed Phase
100%
dimer
50%
Coupled Cluster
25%
Monomer
25%
Density Functional Theory
25%
Keyphrases
Phase Evaluation
100%
Semi-empirical Quantum Mechanics
100%
DFTB3
75%
Systematic Deviations
25%
Solute-solvent Interactions
25%
Thermodynamic Cycle
25%
QM Methods
25%
Quantum Mechanical Methods
25%
Physics
Intermolecular Force
100%
Binding Energy
100%
Vapor Phase
75%
Density Functional Theory
25%
Thermodynamic Cycle
25%
Biochemistry, Genetics and Molecular Biology
Binding Energy
100%
Solution and Solubility
100%
Chemical Engineering
Dimer
100%