Browsing Chemistry & Biochemistry by Subject "BASIS-SET CONVERGENCE; DENSITY-FUNCTIONAL THEORY; COUPLED-CLUSTER THEORY; RESOLUTION INFRARED-SPECTRUM; QUANTUM-CHEMICAL METHODS; 2ND VIRIAL-COEFFICIENT; AB-INITIO CALCULATIONS; SMALL WATER CLUSTERS; DER-WAALS COMPLEX; NONCOVALENT INTERACTIONS"
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Platinum, gold, and silver standards of intermolecular interaction energy calculations
(2020-03-10)
High-accuracy noncovalent interaction energies are indispensable as data points for potential energy surfaces and as benchmark values for improving and testing more approximate approaches. The preferred algorithm (the gold ...