--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_SCONF references: "10.1021/ct8004479": "Csonka, G. I.; French, A. D.; Johnson, G. P.; Stortz, C. A. J. Chem. Theory. Comput. 2009, 5, 679-692" "10.1021/ct900489g": "Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126." text: "relative energies of sugar conformers" method_geometry: "B3LYP/6-31+G*" method_energy: | CCSD(T)/CBS constructed from: AnGol15 subset: MP2/aug-cc-pV(D->T)Z + dCCSD(T)/cc-pVDZ GLC4 subset: MP2/aug-cc-pV(T->Q)Z + CCSD(T)/cc-pVTZ global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_SCONF:C1" reference_value: 0.83 setup: reaction_formula: "1 g_C1 -> 1 g_C2" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C2: gmtkn_SCONF:C2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_SCONF:C1" reference_value: 2.60 setup: reaction_formula: "1 g_C1 -> 1 g_C3" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C3: gmtkn_SCONF:C3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_SCONF:C1" reference_value: 3.37 setup: reaction_formula: "1 g_C1 -> 1 g_C4" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C4: gmtkn_SCONF:C4 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_SCONF:C1" reference_value: 4.87 setup: reaction_formula: "1 g_C1 -> 1 g_C5" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C5: gmtkn_SCONF:C5 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_SCONF:C1" reference_value: 5.18 setup: reaction_formula: "1 g_C1 -> 1 g_C6" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C6: gmtkn_SCONF:C6 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_SCONF:C1" reference_value: 4.47 setup: reaction_formula: "1 g_C1 -> 1 g_C7" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C7: gmtkn_SCONF:C7 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_SCONF:C1" reference_value: 4.68 setup: reaction_formula: "1 g_C1 -> 1 g_C8" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C8: gmtkn_SCONF:C8 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_SCONF:C1" reference_value: 6.69 setup: reaction_formula: "1 g_C1 -> 1 g_C9" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C9: gmtkn_SCONF:C9 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_SCONF:C1" reference_value: 6.75 setup: reaction_formula: "1 g_C1 -> 1 g_C10" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C10: gmtkn_SCONF:C10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_SCONF:C1" reference_value: 6.08 setup: reaction_formula: "1 g_C1 -> 1 g_C11" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C11: gmtkn_SCONF:C11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_SCONF:C1" reference_value: 6.05 setup: reaction_formula: "1 g_C1 -> 1 g_C12" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C12: gmtkn_SCONF:C12 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_SCONF:C1" reference_value: 6.17 setup: reaction_formula: "1 g_C1 -> 1 g_C13" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C13: gmtkn_SCONF:C13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_SCONF:C1" reference_value: 6.75 setup: reaction_formula: "1 g_C1 -> 1 g_C14" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C14: gmtkn_SCONF:C14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_SCONF:C1" reference_value: 6.71 setup: reaction_formula: "1 g_C1 -> 1 g_C15" reaction_geometries: g_C1: gmtkn_SCONF:C1 g_C15: gmtkn_SCONF:C15 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_SCONF:G1" reference_value: 0.27 setup: reaction_formula: "1 g_G1 -> 1 g_G2" reaction_geometries: g_G1: gmtkn_SCONF:G1 g_G2: gmtkn_SCONF:G2 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_SCONF:G1" reference_value: 5.92 setup: reaction_formula: "1 g_G1 -> 1 g_G3" reaction_geometries: g_G1: gmtkn_SCONF:G1 g_G3: gmtkn_SCONF:G3 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_SCONF:G1" reference_value: 5.29 setup: reaction_formula: "1 g_G1 -> 1 g_G4" reaction_geometries: g_G1: gmtkn_SCONF:G1 g_G4: gmtkn_SCONF:G4 tags: "" #=============================================================================== # Alternative data #=============================================================================== alternative_reference: "HF/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 0.88, -0.11, 0.7, 1.43, 1.59, 1.21, 1.42, 1.86, 1.74, 2.19, 2.11, 2.99, 2.82, 2.96, 0.65, 12.55, 12.34 ] "MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 0.87, 2.32, 3.13, 4.95, 5.28, 4.27, 4.51, 6.76, 6.67, 5.85, 5.8, 6.3, 6.78, 6.67, 0.3, 6.44, 5.57 ] "SCS-MP2/CBS": !ruby/object:ProtocolDataset::DataSetReference method_energy: "Extrapolated from def2-TZVPP and def2-QZVP" references: "10.1039/C0CP02984J": "L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688." values: [ 0.89, 1.87, 2.7, 4.13, 4.41, 3.61, 3.84, 5.59, 5.52, 5.06, 5, 5.48, 5.82, 5.75, 0.38, 7.44, 6.83 ]