--- !ruby/object:ProtocolDataset::DataSet #=============================================================================== # Data set description #=============================================================================== description: !ruby/object:ProtocolDataset::DataSetDescription name: GMTKN55_S66 references: "10.1021/ct2002946": "J. Řezáč, K. E. Riley and P. Hobza, J. Chem. Theory Comput., 2011, 7, 2427-2438." text: "Binding energies of noncovalently bound dimers" method_geometry: "" method_energy: "CCSD(T)/CBS" global_setup: job: reaction reaction_print: [] calculation: geometry_setup_from_file: yes #=============================================================================== # Items #=============================================================================== items: - !ruby/object:ProtocolDataset::DataSetItem name: "1" shortname: "1" geometry: "gmtkn55_S66:01A" reference_value: 4.92 setup: reaction_formula: "1 g_01 -> 1 g_01A + 1 g_01B" reaction_geometries: g_01A: gmtkn55_S66:01A g_01B: gmtkn55_S66:01B g_01: gmtkn55_S66:01 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "2" shortname: "2" geometry: "gmtkn55_S66:02A" reference_value: 5.59 setup: reaction_formula: "1 g_02 -> 1 g_02A + 1 g_02B" reaction_geometries: g_02A: gmtkn55_S66:02A g_02B: gmtkn55_S66:02B g_02: gmtkn55_S66:02 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "3" shortname: "3" geometry: "gmtkn55_S66:03A" reference_value: 6.91 setup: reaction_formula: "1 g_03 -> 1 g_03A + 1 g_03B" reaction_geometries: g_03A: gmtkn55_S66:03A g_03B: gmtkn55_S66:03B g_03: gmtkn55_S66:03 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "4" shortname: "4" geometry: "gmtkn55_S66:04A" reference_value: 8.10 setup: reaction_formula: "1 g_04 -> 1 g_04A + 1 g_04B" reaction_geometries: g_04A: gmtkn55_S66:04A g_04B: gmtkn55_S66:04B g_04: gmtkn55_S66:04 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "5" shortname: "5" geometry: "gmtkn55_S66:05A" reference_value: 5.76 setup: reaction_formula: "1 g_05 -> 1 g_05A + 1 g_05B" reaction_geometries: g_05A: gmtkn55_S66:05A g_05B: gmtkn55_S66:05B g_05: gmtkn55_S66:05 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "6" shortname: "6" geometry: "gmtkn55_S66:06A" reference_value: 7.55 setup: reaction_formula: "1 g_06 -> 1 g_06A + 1 g_06B" reaction_geometries: g_06A: gmtkn55_S66:06A g_06B: gmtkn55_S66:06B g_06: gmtkn55_S66:06 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "7" shortname: "7" geometry: "gmtkn55_S66:07A" reference_value: 8.23 setup: reaction_formula: "1 g_07 -> 1 g_07A + 1 g_07B" reaction_geometries: g_07A: gmtkn55_S66:07A g_07B: gmtkn55_S66:07B g_07: gmtkn55_S66:07 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "8" shortname: "8" geometry: "gmtkn55_S66:08A" reference_value: 5.01 setup: reaction_formula: "1 g_08 -> 1 g_08A + 1 g_08B" reaction_geometries: g_08A: gmtkn55_S66:08A g_08B: gmtkn55_S66:08B g_08: gmtkn55_S66:08 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "9" shortname: "9" geometry: "gmtkn55_S66:09A" reference_value: 3.06 setup: reaction_formula: "1 g_09 -> 1 g_09A + 1 g_09B" reaction_geometries: g_09A: gmtkn55_S66:09A g_09B: gmtkn55_S66:09B g_09: gmtkn55_S66:09 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "10" shortname: "10" geometry: "gmtkn55_S66:10A" reference_value: 4.16 setup: reaction_formula: "1 g_10 -> 1 g_10A + 1 g_10B" reaction_geometries: g_10A: gmtkn55_S66:10A g_10B: gmtkn55_S66:10B g_10: gmtkn55_S66:10 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "11" shortname: "11" geometry: "gmtkn55_S66:11A" reference_value: 5.42 setup: reaction_formula: "1 g_11 -> 1 g_11A + 1 g_11B" reaction_geometries: g_11A: gmtkn55_S66:11A g_11B: gmtkn55_S66:11B g_11: gmtkn55_S66:11 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "12" shortname: "12" geometry: "gmtkn55_S66:12A" reference_value: 7.27 setup: reaction_formula: "1 g_12 -> 1 g_12A + 1 g_12B" reaction_geometries: g_12A: gmtkn55_S66:12A g_12B: gmtkn55_S66:12B g_12: gmtkn55_S66:12 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "13" shortname: "13" geometry: "gmtkn55_S66:13A" reference_value: 6.19 setup: reaction_formula: "1 g_13 -> 1 g_13A + 1 g_13B" reaction_geometries: g_13A: gmtkn55_S66:13A g_13B: gmtkn55_S66:13B g_13: gmtkn55_S66:13 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "14" shortname: "14" geometry: "gmtkn55_S66:14A" reference_value: 7.45 setup: reaction_formula: "1 g_14 -> 1 g_14A + 1 g_14B" reaction_geometries: g_14A: gmtkn55_S66:14A g_14B: gmtkn55_S66:14B g_14: gmtkn55_S66:14 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "15" shortname: "15" geometry: "gmtkn55_S66:15A" reference_value: 8.63 setup: reaction_formula: "1 g_15 -> 1 g_15A + 1 g_15B" reaction_geometries: g_15A: gmtkn55_S66:15A g_15B: gmtkn55_S66:15B g_15: gmtkn55_S66:15 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "16" shortname: "16" geometry: "gmtkn55_S66:16A" reference_value: 5.12 setup: reaction_formula: "1 g_16 -> 1 g_16A + 1 g_16B" reaction_geometries: g_16A: gmtkn55_S66:16A g_16B: gmtkn55_S66:16B g_16: gmtkn55_S66:16 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "17" shortname: "17" geometry: "gmtkn55_S66:17A" reference_value: 17.18 setup: reaction_formula: "1 g_17 -> 1 g_17A + 1 g_17B" reaction_geometries: g_17A: gmtkn55_S66:17A g_17B: gmtkn55_S66:17B g_17: gmtkn55_S66:17 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "18" shortname: "18" geometry: "gmtkn55_S66:18A" reference_value: 6.86 setup: reaction_formula: "1 g_18 -> 1 g_18A + 1 g_18B" reaction_geometries: g_18A: gmtkn55_S66:18A g_18B: gmtkn55_S66:18B g_18: gmtkn55_S66:18 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "19" shortname: "19" geometry: "gmtkn55_S66:19A" reference_value: 7.41 setup: reaction_formula: "1 g_19 -> 1 g_19A + 1 g_19B" reaction_geometries: g_19A: gmtkn55_S66:19A g_19B: gmtkn55_S66:19B g_19: gmtkn55_S66:19 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "20" shortname: "20" geometry: "gmtkn55_S66:20A" reference_value: 19.09 setup: reaction_formula: "1 g_20 -> 1 g_20A + 1 g_20B" reaction_geometries: g_20A: gmtkn55_S66:20A g_20B: gmtkn55_S66:20B g_20: gmtkn55_S66:20 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "21" shortname: "21" geometry: "gmtkn55_S66:21A" reference_value: 16.26 setup: reaction_formula: "1 g_21 -> 1 g_21A + 1 g_21B" reaction_geometries: g_21A: gmtkn55_S66:21A g_21B: gmtkn55_S66:21B g_21: gmtkn55_S66:21 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "22" shortname: "22" geometry: "gmtkn55_S66:22A" reference_value: 19.49 setup: reaction_formula: "1 g_22 -> 1 g_22A + 1 g_22B" reaction_geometries: g_22A: gmtkn55_S66:22A g_22B: gmtkn55_S66:22B g_22: gmtkn55_S66:22 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "23" shortname: "23" geometry: "gmtkn55_S66:23A" reference_value: 19.19 setup: reaction_formula: "1 g_23 -> 1 g_23A + 1 g_23B" reaction_geometries: g_23A: gmtkn55_S66:23A g_23B: gmtkn55_S66:23B g_23: gmtkn55_S66:23 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "24" shortname: "24" geometry: "gmtkn55_S66:24A" reference_value: 2.82 setup: reaction_formula: "1 g_24 -> 1 g_24A + 1 g_24B" reaction_geometries: g_24A: gmtkn55_S66:24A g_24B: gmtkn55_S66:24B g_24: gmtkn55_S66:24 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "25" shortname: "25" geometry: "gmtkn55_S66:25A" reference_value: 3.90 setup: reaction_formula: "1 g_25 -> 1 g_25A + 1 g_25B" reaction_geometries: g_25A: gmtkn55_S66:25A g_25B: gmtkn55_S66:25B g_25: gmtkn55_S66:25 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "26" shortname: "26" geometry: "gmtkn55_S66:26A" reference_value: 9.83 setup: reaction_formula: "1 g_26 -> 1 g_26A + 1 g_26B" reaction_geometries: g_26A: gmtkn55_S66:26A g_26B: gmtkn55_S66:26B g_26: gmtkn55_S66:26 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "27" shortname: "27" geometry: "gmtkn55_S66:27A" reference_value: 3.44 setup: reaction_formula: "1 g_27 -> 1 g_27A + 1 g_27B" reaction_geometries: g_27A: gmtkn55_S66:27A g_27B: gmtkn55_S66:27B g_27: gmtkn55_S66:27 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "28" shortname: "28" geometry: "gmtkn55_S66:28A" reference_value: 5.71 setup: reaction_formula: "1 g_28 -> 1 g_28A + 1 g_28B" reaction_geometries: g_28A: gmtkn55_S66:28A g_28B: gmtkn55_S66:28B g_28: gmtkn55_S66:28 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "29" shortname: "29" geometry: "gmtkn55_S66:29A" reference_value: 6.82 setup: reaction_formula: "1 g_29 -> 1 g_29A + 1 g_29B" reaction_geometries: g_29A: gmtkn55_S66:29A g_29B: gmtkn55_S66:29B g_29: gmtkn55_S66:29 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "30" shortname: "30" geometry: "gmtkn55_S66:30A" reference_value: 1.43 setup: reaction_formula: "1 g_30 -> 1 g_30A + 1 g_30B" reaction_geometries: g_30A: gmtkn55_S66:30A g_30B: gmtkn55_S66:30B g_30: gmtkn55_S66:30 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "31" shortname: "31" geometry: "gmtkn55_S66:31A" reference_value: 3.38 setup: reaction_formula: "1 g_31 -> 1 g_31A + 1 g_31B" reaction_geometries: g_31A: gmtkn55_S66:31A g_31B: gmtkn55_S66:31B g_31: gmtkn55_S66:31 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "32" shortname: "32" geometry: "gmtkn55_S66:32A" reference_value: 3.74 setup: reaction_formula: "1 g_32 -> 1 g_32A + 1 g_32B" reaction_geometries: g_32A: gmtkn55_S66:32A g_32B: gmtkn55_S66:32B g_32: gmtkn55_S66:32 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "33" shortname: "33" geometry: "gmtkn55_S66:33A" reference_value: 1.87 setup: reaction_formula: "1 g_33 -> 1 g_33A + 1 g_33B" reaction_geometries: g_33A: gmtkn55_S66:33A g_33B: gmtkn55_S66:33B g_33: gmtkn55_S66:33 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "34" shortname: "34" geometry: "gmtkn55_S66:34A" reference_value: 3.78 setup: reaction_formula: "1 g_34 -> 1 g_34A + 1 g_34B" reaction_geometries: g_34A: gmtkn55_S66:34A g_34B: gmtkn55_S66:34B g_34: gmtkn55_S66:34 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "35" shortname: "35" geometry: "gmtkn55_S66:35A" reference_value: 2.61 setup: reaction_formula: "1 g_35 -> 1 g_35A + 1 g_35B" reaction_geometries: g_35A: gmtkn55_S66:35A g_35B: gmtkn55_S66:35B g_35: gmtkn55_S66:35 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "36" shortname: "36" geometry: "gmtkn55_S66:36A" reference_value: 1.78 setup: reaction_formula: "1 g_36 -> 1 g_36A + 1 g_36B" reaction_geometries: g_36A: gmtkn55_S66:36A g_36B: gmtkn55_S66:36B g_36: gmtkn55_S66:36 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "37" shortname: "37" geometry: "gmtkn55_S66:37A" reference_value: 2.40 setup: reaction_formula: "1 g_37 -> 1 g_37A + 1 g_37B" reaction_geometries: g_37A: gmtkn55_S66:37A g_37B: gmtkn55_S66:37B g_37: gmtkn55_S66:37 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "38" shortname: "38" geometry: "gmtkn55_S66:38A" reference_value: 3.00 setup: reaction_formula: "1 g_38 -> 1 g_38A + 1 g_38B" reaction_geometries: g_38A: gmtkn55_S66:38A g_38B: gmtkn55_S66:38B g_38: gmtkn55_S66:38 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "39" shortname: "39" geometry: "gmtkn55_S66:39A" reference_value: 3.58 setup: reaction_formula: "1 g_39 -> 1 g_39A + 1 g_39B" reaction_geometries: g_39A: gmtkn55_S66:39A g_39B: gmtkn55_S66:39B g_39: gmtkn55_S66:39 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "40" shortname: "40" geometry: "gmtkn55_S66:40A" reference_value: 2.90 setup: reaction_formula: "1 g_40 -> 1 g_40A + 1 g_40B" reaction_geometries: g_40A: gmtkn55_S66:40A g_40B: gmtkn55_S66:40B g_40: gmtkn55_S66:40 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "41" shortname: "41" geometry: "gmtkn55_S66:41A" reference_value: 4.85 setup: reaction_formula: "1 g_41 -> 1 g_41A + 1 g_41B" reaction_geometries: g_41A: gmtkn55_S66:41A g_41B: gmtkn55_S66:41B g_41: gmtkn55_S66:41 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "42" shortname: "42" geometry: "gmtkn55_S66:42A" reference_value: 4.14 setup: reaction_formula: "1 g_42 -> 1 g_42A + 1 g_42B" reaction_geometries: g_42A: gmtkn55_S66:42A g_42B: gmtkn55_S66:42B g_42: gmtkn55_S66:42 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "43" shortname: "43" geometry: "gmtkn55_S66:43A" reference_value: 3.71 setup: reaction_formula: "1 g_43 -> 1 g_43A + 1 g_43B" reaction_geometries: g_43A: gmtkn55_S66:43A g_43B: gmtkn55_S66:43B g_43: gmtkn55_S66:43 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "44" shortname: "44" geometry: "gmtkn55_S66:44A" reference_value: 2.01 setup: reaction_formula: "1 g_44 -> 1 g_44A + 1 g_44B" reaction_geometries: g_44A: gmtkn55_S66:44A g_44B: gmtkn55_S66:44B g_44: gmtkn55_S66:44 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "45" shortname: "45" geometry: "gmtkn55_S66:45A" reference_value: 1.75 setup: reaction_formula: "1 g_45 -> 1 g_45A + 1 g_45B" reaction_geometries: g_45A: gmtkn55_S66:45A g_45B: gmtkn55_S66:45B g_45: gmtkn55_S66:45 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "46" shortname: "46" geometry: "gmtkn55_S66:46A" reference_value: 4.26 setup: reaction_formula: "1 g_46 -> 1 g_46A + 1 g_46B" reaction_geometries: g_46A: gmtkn55_S66:46A g_46B: gmtkn55_S66:46B g_46: gmtkn55_S66:46 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "47" shortname: "47" geometry: "gmtkn55_S66:47A" reference_value: 2.88 setup: reaction_formula: "1 g_47 -> 1 g_47A + 1 g_47B" reaction_geometries: g_47A: gmtkn55_S66:47A g_47B: gmtkn55_S66:47B g_47: gmtkn55_S66:47 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "48" shortname: "48" geometry: "gmtkn55_S66:48A" reference_value: 3.54 setup: reaction_formula: "1 g_48 -> 1 g_48A + 1 g_48B" reaction_geometries: g_48A: gmtkn55_S66:48A g_48B: gmtkn55_S66:48B g_48: gmtkn55_S66:48 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "49" shortname: "49" geometry: "gmtkn55_S66:49A" reference_value: 3.33 setup: reaction_formula: "1 g_49 -> 1 g_49A + 1 g_49B" reaction_geometries: g_49A: gmtkn55_S66:49A g_49B: gmtkn55_S66:49B g_49: gmtkn55_S66:49 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "50" shortname: "50" geometry: "gmtkn55_S66:50A" reference_value: 2.87 setup: reaction_formula: "1 g_50 -> 1 g_50A + 1 g_50B" reaction_geometries: g_50A: gmtkn55_S66:50A g_50B: gmtkn55_S66:50B g_50: gmtkn55_S66:50 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "51" shortname: "51" geometry: "gmtkn55_S66:51A" reference_value: 1.52 setup: reaction_formula: "1 g_51 -> 1 g_51A + 1 g_51B" reaction_geometries: g_51A: gmtkn55_S66:51A g_51B: gmtkn55_S66:51B g_51: gmtkn55_S66:51 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "52" shortname: "52" geometry: "gmtkn55_S66:52A" reference_value: 4.71 setup: reaction_formula: "1 g_52 -> 1 g_52A + 1 g_52B" reaction_geometries: g_52A: gmtkn55_S66:52A g_52B: gmtkn55_S66:52B g_52: gmtkn55_S66:52 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "53" shortname: "53" geometry: "gmtkn55_S66:53A" reference_value: 4.36 setup: reaction_formula: "1 g_53 -> 1 g_53A + 1 g_53B" reaction_geometries: g_53A: gmtkn55_S66:53A g_53B: gmtkn55_S66:53B g_53: gmtkn55_S66:53 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "54" shortname: "54" geometry: "gmtkn55_S66:54A" reference_value: 3.28 setup: reaction_formula: "1 g_54 -> 1 g_54A + 1 g_54B" reaction_geometries: g_54A: gmtkn55_S66:54A g_54B: gmtkn55_S66:54B g_54: gmtkn55_S66:54 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "55" shortname: "55" geometry: "gmtkn55_S66:55A" reference_value: 4.19 setup: reaction_formula: "1 g_55 -> 1 g_55A + 1 g_55B" reaction_geometries: g_55A: gmtkn55_S66:55A g_55B: gmtkn55_S66:55B g_55: gmtkn55_S66:55 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "56" shortname: "56" geometry: "gmtkn55_S66:56A" reference_value: 3.23 setup: reaction_formula: "1 g_56 -> 1 g_56A + 1 g_56B" reaction_geometries: g_56A: gmtkn55_S66:56A g_56B: gmtkn55_S66:56B g_56: gmtkn55_S66:56 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "57" shortname: "57" geometry: "gmtkn55_S66:57A" reference_value: 5.28 setup: reaction_formula: "1 g_57 -> 1 g_57A + 1 g_57B" reaction_geometries: g_57A: gmtkn55_S66:57A g_57B: gmtkn55_S66:57B g_57: gmtkn55_S66:57 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "58" shortname: "58" geometry: "gmtkn55_S66:58A" reference_value: 4.15 setup: reaction_formula: "1 g_58 -> 1 g_58A + 1 g_58B" reaction_geometries: g_58A: gmtkn55_S66:58A g_58B: gmtkn55_S66:58B g_58: gmtkn55_S66:58 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "59" shortname: "59" geometry: "gmtkn55_S66:59A" reference_value: 2.85 setup: reaction_formula: "1 g_59 -> 1 g_59A + 1 g_59B" reaction_geometries: g_59A: gmtkn55_S66:59A g_59B: gmtkn55_S66:59B g_59: gmtkn55_S66:59 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "60" shortname: "60" geometry: "gmtkn55_S66:60A" reference_value: 4.87 setup: reaction_formula: "1 g_60 -> 1 g_60A + 1 g_60B" reaction_geometries: g_60A: gmtkn55_S66:60A g_60B: gmtkn55_S66:60B g_60: gmtkn55_S66:60 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "61" shortname: "61" geometry: "gmtkn55_S66:61A" reference_value: 2.91 setup: reaction_formula: "1 g_61 -> 1 g_61A + 1 g_61B" reaction_geometries: g_61A: gmtkn55_S66:61A g_61B: gmtkn55_S66:61B g_61: gmtkn55_S66:61 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "62" shortname: "62" geometry: "gmtkn55_S66:62A" reference_value: 3.53 setup: reaction_formula: "1 g_62 -> 1 g_62A + 1 g_62B" reaction_geometries: g_62A: gmtkn55_S66:62A g_62B: gmtkn55_S66:62B g_62: gmtkn55_S66:62 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "63" shortname: "63" geometry: "gmtkn55_S66:63A" reference_value: 3.80 setup: reaction_formula: "1 g_63 -> 1 g_63A + 1 g_63B" reaction_geometries: g_63A: gmtkn55_S66:63A g_63B: gmtkn55_S66:63B g_63: gmtkn55_S66:63 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "64" shortname: "64" geometry: "gmtkn55_S66:64A" reference_value: 3.00 setup: reaction_formula: "1 g_64 -> 1 g_64A + 1 g_64B" reaction_geometries: g_64A: gmtkn55_S66:64A g_64B: gmtkn55_S66:64B g_64: gmtkn55_S66:64 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "65" shortname: "65" geometry: "gmtkn55_S66:65A" reference_value: 3.99 setup: reaction_formula: "1 g_65 -> 1 g_65A + 1 g_65B" reaction_geometries: g_65A: gmtkn55_S66:65A g_65B: gmtkn55_S66:65B g_65: gmtkn55_S66:65 tags: "" - !ruby/object:ProtocolDataset::DataSetItem name: "66" shortname: "66" geometry: "gmtkn55_S66:66A" reference_value: 3.97 setup: reaction_formula: "1 g_66 -> 1 g_66A + 1 g_66B" reaction_geometries: g_66A: gmtkn55_S66:66A g_66B: gmtkn55_S66:66B g_66: gmtkn55_S66:66 tags: ""