We present the WCCR10 data set of 10 ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange-correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3, B3LYP, B3LYP-D3, B97-D-D2, PBE, TPSS, PBE0, and TPSSh by mutual comparison and by comparison to experimental gas-phase data measured with well-known precision....

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of α- and β-d-allopyranose, 15 of 3,6-anhydro-4-O-methyl-d-galactitol, and four of β-d-glucopyranose. For each set, conformational energi...

The preference for syn versus anti oxidative addition of 3-chloro-cyclopentene to Pd(0)L(n) was investigated using density functional theory (L = PH3, PMe3, PF3, ethylene, maleic anhydride, pyridine, imidazol-2-ylidene). Both mono- and bis-ligation modes were studied (n = 1 and 2). The pathways were analyzed at the B2PLYP-D3/def2-TZVPP//TPSS-D3/def2-TZVP level, and an interaction/distortion ana...

The barriers of torsional isomerization of 13 substituted biphenyls, ranging from 7.4 to 44 kcal mol(-1), were calculated using 9 density functionals (the BP86 and B97D GGAs, the meta-GGA TPSS, hybrids B3LYP, PBE0, ωB97XD, BMK and M06-2X, as well as the double-hybrid B2PLYP), some combined with D and D3 corrections for dispersive interactions, and results were compared with experimental data. A...

Abstract An ideal spatial interpolation approach is indispensable for obtaining high-quality gridded climatic data in mountainous regions with scarce observations, particularly the Hengduan Mountains Region (HMR) dense longitudinal ranges and gorges. However, there much controversy about applicability of thin plate smooth spline (TPSS), cokriging, inverse distance weighting (IDW) regions. Here,...

In the present study, we comparatively assessed the newly developed M05 functional against a data set of reaction energies for transition-metal chemistry. The functionals to which we compare are BLYP, B3LYP, B97-2, MPWLYP1M, TPSS, and TPSSh. We draw the following conclusions: (1) TPSS gives the best performance for calculating the binding energies of three transition-metal dimers (Sc(2), Ni(2),...

We report the results of a benchmarking study on hybrid, hybrid-meta, long-range-corrected, meta-generalized gradient approximation (meta-GGA), and GGA density functional theory (DFT) methods for aluminum (Al) clusters. A range of DFT functionals, such as B3LYP, B1B95, PBE0, mPW1PW91, M06, M06-2X, ωB97X, ωB97XD, TPSSh, BLYP, PBE, mPWPW91, M06-L, and TPSS, have been used to optimize the molecula...

We created volumetric modulated arc therapy (VMAT) plans for 31 prostate cancer patients using one of three treatment planning systems (TPSs)--ERGO++, Monaco, or Pinnacle--and then treated those patients. A dose of 74 Gy was prescribed to the planning target volume (PTV). The rectum, bladder, and femur were chosen as organs at risk (OARs) with specified dose-volume constraints. Dose volume hist...

Rainfall is one of the most important climatic variables in the hydrology cycle. In flood estimation as well as environmental pollution studies in medium to large watersheds not only mus temporal pattern of rainfall t be known, but also the knowledge of its spatial distribution is required. Estimation of daily rainfall distribution without comparison and selection of &#10suitable methods may le...