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Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
(2023)This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol. The set is structures as follows: analysis: Contains the script used to analyze the exploration and the output of said script check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction exploration: Contains the scripts used to initialize and carry out the exploration as ...Other Research Data -
qcscine/utilities: Release 9.0.0
(2023)Changes: Enable calculation of 57-Fe Mössbauer parameters with Orca. Enable DLPNO-CCSD(T)-F12 calculations with Orca. Added a MRCC calculator (requires MRCC executables at the MRCC_BINARY_PATH path environment variable). Supported methods: DFT, HF, MP2 [LNO-MP2], CC [LNO-CCSD, LNO-CCSD(T)] Added transition state optimizer for QM/MM Molecular trajectories in the PDB file format can now be read. Improve support for compilation on ...Software -
qcscine/core: Release 6.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/development-utils: Release 8.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update Pybind11 to version 2.10.4 Update address in licenseSoftware -
qcscine/puffin: Release 1.3.0
(2024)Changes: Store found elementary step even if none of the endpoints corresponds to the initial starting structures Add restart information with valid TS for jobs trying to find new elementary steps, where the IRC failed to produce different endpoints Consider potential surface structures for label determination of new structures Logic to transfer indices information and other complex properties from reactants to products Save close ...Software -
qcscine/chemoton: Release 3.1.0
(2024)Changes: Add SteeringWheel infrastructure for actively steering explorations. Add ThermoAggregateHousekeeping gear which allows sorting of structures with a frequency check. AtomPairFunctionalGroupFilter for specifying pairs of functional groups that are allowed to react. CentralSiteFilter to focus explorations on certain elements, suited well for homogeneous catalysis. New ElementaryStepGear to focus explorations on certain ...Software -
qcscine/readuct: Release 5.1.0
(2024)Changes: Enable QM/MM methods for all tasks Improve support for compilation on Windows (MSVC) Add Python binding for reading YAML input files Update address in licenseSoftware -
qcscine/sparrow: Release 5.0.0
(2024)Changes: Improve support for compilation on Windows (MSVC) Update address in licenseSoftware -
qcscine/autocas: Release 2.2.0
(2024)Changes: Raise specific exception when single-reference case is encountered Update address in license Fix typo in Serenity interfaceSoftware -
Supporting Information for the Journal Article "The transferability limits of static benchmarks"
(2024)This document contains the supporting information published together with the article "The transferability limits of static benchmarks" (Phys. Chem. Chem. Phys., 2022, 24, 14692).Other Research Data