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RDS: pre-defined views #16

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mattwelborn opened this issue Feb 14, 2020 · 0 comments
Open

RDS: pre-defined views #16

mattwelborn opened this issue Feb 14, 2020 · 0 comments
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enhancement New feature or request rds Related to the Reaction Dataset webapp
Milestone
RDS Beta

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@mattwelborn
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mattwelborn commented Feb 14, 2020 •
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Present the user with a set of suggested options, such as:

  • How does empirical dispersion affect interaction energies for popular density functionals? (dataset: S22; method: b3lyp, b3lyp-d3 b3lyp-d3m(bj), pbe, pbe-d3 pbe-d3m(bj); basis: def2-tzvp; groupby: d3)
  • How accurate are the different "rungs" of DFT for conformer energies? (dataset: ACONF; method: svwn, pbe-d3m(bj), b3lyp-d3m(bj), wB97x-d, wb97M-V, DSD-B2PLYP; basis: def2-tzvp)
  • How does counterpoise correction affect basis set convergence? (dataset: S22; method: wB97M-V; basis: sto-3g, def2-svp, def2-tzvp, def2-qzvp; groupby: counterpoise [see RDS: make it possible to compare CP to noCP #35]])
@mattwelborn mattwelborn added enhancement New feature or request rds Related to the Reaction Dataset webapp labels Feb 14, 2020
@mattwelborn mattwelborn added this to the RDS Beta milestone Feb 18, 2020
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enhancement New feature or request rds Related to the Reaction Dataset webapp
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