--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Reference method #=============================================================================== # See the paper #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN_WATER27 references: "10.1021/ct800549f": "Bryantsev, V. S.; Diallo, M. S.; van Duin, A. C. T.; Goddard III, W. A. J. Chem. Theory Comput. 2009, 5, 1016-1026." text: "binding energies of water, H+(H2O)n and OH−(H2O)n clusters" method_energy: "CCSD(T)/CBS, MP2/CBS only for larger clusters" notes: | The default reference values for the larger clusters are only MP2/CBS what is not sufficient for benchmarking. More accurate reference data are available. global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn_WATER27:H2O2" reference_value: 5.01 setup: reaction_formula: "1 g_H2O2 -> 2 g_H2O" reaction_geometries: g_H2O2: gmtkn_WATER27:H2O2 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn_WATER27:H2O3" reference_value: 15.8 setup: reaction_formula: "1 g_H2O3 -> 3 g_H2O" reaction_geometries: g_H2O3: gmtkn_WATER27:H2O3 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn_WATER27:H2O4" reference_value: 27.4 setup: reaction_formula: "1 g_H2O4 -> 4 g_H2O" reaction_geometries: g_H2O4: gmtkn_WATER27:H2O4 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn_WATER27:H2O5" reference_value: 35.9 setup: reaction_formula: "1 g_H2O5 -> 5 g_H2O" reaction_geometries: g_H2O5: gmtkn_WATER27:H2O5 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn_WATER27:H2O6" reference_value: 46.0 setup: reaction_formula: "1 g_H2O6 -> 6 g_H2O" reaction_geometries: g_H2O6: gmtkn_WATER27:H2O6 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn_WATER27:H2O6c" reference_value: 45.8 setup: reaction_formula: "1 g_H2O6c -> 6 g_H2O" reaction_geometries: g_H2O6c: gmtkn_WATER27:H2O6c g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn_WATER27:H2O6b" reference_value: 45.3 setup: reaction_formula: "1 g_H2O6b -> 6 g_H2O" reaction_geometries: g_H2O6b: gmtkn_WATER27:H2O6b g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn_WATER27:H2O6c2" reference_value: 44.3 setup: reaction_formula: "1 g_H2O6c2 -> 6 g_H2O" reaction_geometries: g_H2O6c2: gmtkn_WATER27:H2O6c2 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn_WATER27:H2O8d2d" reference_value: 72.6 setup: reaction_formula: "1 g_H2O8d2d -> 8 g_H2O" reaction_geometries: g_H2O8d2d: gmtkn_WATER27:H2O8d2d g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn_WATER27:H2O8s4" reference_value: 72.6 setup: reaction_formula: "1 g_H2O8s4 -> 8 g_H2O" reaction_geometries: g_H2O8s4: gmtkn_WATER27:H2O8s4 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn_WATER27:H2O20" reference_value: 200.1 setup: reaction_formula: "1 g_H2O20 -> 20 g_H2O" reaction_geometries: g_H2O20: gmtkn_WATER27:H2O20 g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn_WATER27:H2O20fc" reference_value: 212.6 setup: reaction_formula: "1 g_H2O20fc -> 20 g_H2O" reaction_geometries: g_H2O20fc: gmtkn_WATER27:H2O20fc g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn_WATER27:H2O20fs" reference_value: 215.0 setup: reaction_formula: "1 g_H2O20fs -> 20 g_H2O" reaction_geometries: g_H2O20fs: gmtkn_WATER27:H2O20fs g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn_WATER27:H2O20es" reference_value: 217.9 setup: reaction_formula: "1 g_H2O20es -> 20 g_H2O" reaction_geometries: g_H2O20es: gmtkn_WATER27:H2O20es g_H2O: gmtkn_WATER27:H2O tags: "neutral" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn_WATER27:H3OpH2O" reference_value: 33.5 setup: reaction_formula: "1 g_H3OpH2O -> 1 g_H3Op + 1 g_H2O" reaction_geometries: g_H3OpH2O: gmtkn_WATER27:H3OpH2O g_H3Op: gmtkn_WATER27:H3Op g_H2O: gmtkn_WATER27:H2O tags: "cation" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn_WATER27:H3OpH2O2" reference_value: 56.9 setup: reaction_formula: "1 g_H3OpH2O2 -> 1 g_H3Op + 2 g_H2O" reaction_geometries: g_H3OpH2O2: gmtkn_WATER27:H3OpH2O2 g_H3Op: gmtkn_WATER27:H3Op g_H2O: gmtkn_WATER27:H2O tags: "cation" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn_WATER27:H3OpH2O3" reference_value: 76.5 setup: reaction_formula: "1 g_H3OpH2O3 -> 1 g_H3Op + 3 g_H2O" reaction_geometries: g_H3OpH2O3: gmtkn_WATER27:H3OpH2O3 g_H3Op: gmtkn_WATER27:H3Op g_H2O: gmtkn_WATER27:H2O tags: "cation" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn_WATER27:H3OpH2O63d" reference_value: 117.8 setup: reaction_formula: "1 g_H3OpH2O63d -> 1 g_H3Op + 6 g_H2O" reaction_geometries: g_H3OpH2O63d: gmtkn_WATER27:H3OpH2O63d g_H3Op: gmtkn_WATER27:H3Op g_H2O: gmtkn_WATER27:H2O tags: "cation" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn_WATER27:H3OpH2O62d" reference_value: 114.9 setup: reaction_formula: "1 g_H3OpH2O62d -> 1 g_H3Op + 6 g_H2O" reaction_geometries: g_H3OpH2O62d: gmtkn_WATER27:H3OpH2O62d g_H3Op: gmtkn_WATER27:H3Op g_H2O: gmtkn_WATER27:H2O tags: "cation" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn_WATER27:OHmH2O" reference_value: 26.6 setup: reaction_formula: "1 g_OHmH2O -> 1 g_OHm + 1 g_H2O" reaction_geometries: g_OHmH2O: gmtkn_WATER27:OHmH2O g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn_WATER27:OHmH2O2" reference_value: 48.4 setup: reaction_formula: "1 g_OHmH2O2 -> 1 g_OHm + 2 g_H2O" reaction_geometries: g_OHmH2O2: gmtkn_WATER27:OHmH2O2 g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn_WATER27:OHmH2O3" reference_value: 67.6 setup: reaction_formula: "1 g_OHmH2O3 -> 1 g_OHm + 3 g_H2O" reaction_geometries: g_OHmH2O3: gmtkn_WATER27:OHmH2O3 g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn_WATER27:OHmH2O4c4" reference_value: 84.8 setup: reaction_formula: "1 g_OHmH2O4c4 -> 1 g_OHm + 4 g_H2O" reaction_geometries: g_OHmH2O4c4: gmtkn_WATER27:OHmH2O4c4 g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn_WATER27:OHmH2O4cs" reference_value: 84.8 setup: reaction_formula: "1 g_OHmH2O4cs -> 1 g_OHm + 4 g_H2O" reaction_geometries: g_OHmH2O4cs: gmtkn_WATER27:OHmH2O4cs g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn_WATER27:OHmH2O5" reference_value: 100.7 setup: reaction_formula: "1 g_OHmH2O5 -> 1 g_OHm + 5 g_H2O" reaction_geometries: g_OHmH2O5: gmtkn_WATER27:OHmH2O5 g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn_WATER27:OHmH2O6" reference_value: 115.7 setup: reaction_formula: "1 g_OHmH2O6 -> 1 g_OHm + 6 g_H2O" reaction_geometries: g_OHmH2O6: gmtkn_WATER27:OHmH2O6 g_OHm: gmtkn_WATER27:OHm g_H2O: gmtkn_WATER27:H2O tags: "anion" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn_WATER27:H3OpH2O6OHm" reference_value: 28.5 setup: reaction_formula: "1 g_H2O8s4 -> 1 g_H3OpH2O6OHm" reaction_geometries: g_H3OpH2O6OHm: gmtkn_WATER27:H3OpH2O6OHm g_H2O8s4: gmtkn_WATER27:H2O8s4 tags: "anion" #=============================================================================== # Alternative data #=============================================================================== best_reference: "JMLMartin_norelax" alternative_reference: # Best estimate by J.M.L. Martin, JCTC 2017, DOI:10.1021/acs.jctc.6b01046 # With monomer relaxation "JMLMartin_relax": !ruby/object:ProtocolDataset::DataSetReference values: [ 4.974, 15.708, 27.353, 35.879, 45.988, 45.733, 45.292, 44.296, 72.490, 72.454, 197.804, 207.534, 207.763, 209.081, 33.738, 57.114, 76.755, 117.683, 114.819, 26.687, 48.688, 67.525, 84.351, 85.015, 100.782, 115.672, 268.544 ] references: "10.1021/acs.jctc.6b01046": "D. Manna, M. K. Kesharwani, N. Sylvetsky, J. M. L. Martin, J. Chem. Theory Comput., 2017, 13, 3136-3152." method_energy: | All but 20-mers: MP2-F12/cc-pV{Q,5}Z-F12 CP+ [CCSD(F12*)-MP2-F12]/aV{D,T}Z-F12 CP+ [CCSD(T)–CCSD]/haV{D,T}Z CP for cations and neutrals and [CCSD(T)–CCSD]/haV{T,Q}Z for anions 20-mers: MP2-F12/cc-pV{T,Q}-F12 CP + HLC (calculated with n-body analysis) With monomer relaxation # Best estimate by J.M.L. Martin, JCTC 2017, DOI:10.1021/acs.jctc.6b01046 # Without monomer relaxation: "JMLMartin_norelax": !ruby/object:ProtocolDataset::DataSetReference values: [ 5.062, 16.353, 28.928, 38.049, 48.322, 48.169, 47.888, 46.876, 76.732, 76.676, 211.223, 216.314, 217.576, 219.301, 52.958, 61.975, 79.399, 122.579, 134.638, 38.992, 54.607, 72.414, 87.586, 90.180, 104.592, 120.233, 286.751 ] references: "10.1021/acs.jctc.6b01046": "D. Manna, M. K. Kesharwani, N. Sylvetsky, J. M. L. Martin, J. Chem. Theory Comput., 2017, 13, 3136-3152." method_energy: | All but 20-mers: MP2-F12/cc-pV{Q,5}Z-F12 CP+ [CCSD(F12*)-MP2-F12]/aV{D,T}Z-F12 CP+ [CCSD(T)–CCSD]/haV{D,T}Z CP for cations and neutrals and [CCSD(T)–CCSD]/haV{T,Q}Z for anions 20-mers: MP2-F12/cc-pV{T,Q}-F12 CP + HLC (calculated with n-body analysis) Without monomer relaxation