Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP

Abstract

In the present study, we have examined density functional theory methods for the calculation of the interaction energy between a small molecule and its environment. For simple systems such as a neutral solute in a neutral solvent, good accuracy can be attained using low-cost "3c" methods, in particular r 2 SCAN-3c. When part(s) of the system is charged, the accurate computation of the interactions is more challenging. In these cases, we find the B97M-V/def2-mTZVP method to agree well with reference values; it also shows good accuracy for the more straightforward neutral systems. Thus, B97M-V/def2-mTZVP provides a means for accurate and low-cost computation of interaction energies, notably the binding between a substrate or a drug molecule and an enzyme, which may facilitate rational drug design.

Direct synthesis of oxalic acid via oxidative CO coupling mediated by a dinuclear hydroxycarbonylcobalt(III) complex

“…This setup is based on the B97 GGA functional and includes D3 with a three-body contribution and a short-range bond length correction. The modified, stripped-down triple- ζ basis, def2-mTZVP 50 is used in the setup. For the relatively large tetracobalt complex 5 , the crystal structure with the optimized positions for hydrogen atoms was used for the analysis of unrestricted corresponding orbitals and spin density.…”

Experimental–theoretical study of laccase as a detoxifier of aflatoxins

“…We further refine the energies using the B97M-V functional in conjunction with the def2-mSVP basis set 64 , as implemented in Orca 65 . The B97M-V method has recently been shown to yield accurate binding energies between an enzyme and its substrate for a wide range of systems 66 . The geometric counter poise (gCP) correction 67 , parameterized for the def2-mSVP basis set, is applied to provide an accuracy that is comparable to that at the complete-basis-set limit.…”

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations

“…In 2005, a cubic water box containing 216 molecules was simulated using DC-based and HF-type SE methods . The DFTB method was applied along with the DC method in the 2000s to analyze the structure, mechanics, and dynamics of protein, amylose chain, and bulk water systems. − In the last several years, more than 30 computational studies have been reported by utilizing the DCDFTBMD (or its predecessor) program introduced in section . ,− ,,,− ,,− ,,,,− …”