{
 "reference": [
  {
   "system": "C1_M1_HCl",
   "label": "M1: H3Si-OH",
   "quantity": "E_int",
   "value_kJ_mol": -21.172821953646814,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": -24.038736005234863,
   "delta_CCSDT": 2.8659140515880495,
   "BSSE_MP2_cc-pvdz": 11.119505036899898,
   "BSSE_MP2_cc-pvtz": 4.843152532892617,
   "prior_value": -21.17
  },
  {
   "system": "C2_M2_HCl",
   "label": "M2: Si(OH)4",
   "quantity": "E_int",
   "value_kJ_mol": -26.226375811227967,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": -29.76123835432442,
   "delta_CCSDT": 3.5348625430964518,
   "BSSE_MP2_cc-pvdz": 16.226812952416246,
   "BSSE_MP2_cc-pvtz": 6.6053248461538665,
   "prior_value": null
  },
  {
   "system": "C3_M3_HCl",
   "label": "M3: vicinal pair",
   "quantity": "E_int",
   "value_kJ_mol": -24.804351424046224,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": -27.857788060768748,
   "delta_CCSDT": 3.053436636722523,
   "BSSE_MP2_cc-pvdz": 10.354838161885485,
   "BSSE_MP2_cc-pvtz": 4.52081675025828,
   "prior_value": -24.8
  },
  {
   "system": "C4_M4_HCl_mol",
   "label": "M4: silanol + 1 H2O",
   "quantity": "E_int",
   "value_kJ_mol": -34.39858196156041,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": -39.53453137450671,
   "delta_CCSDT": 5.1359494129462995,
   "BSSE_MP2_cc-pvdz": 22.983177311435178,
   "BSSE_MP2_cc-pvtz": 9.566458328764682,
   "prior_value": -34.4
  },
  {
   "system": "C5_M5_HCl_mol",
   "label": "M5: silanol + 2 H2O",
   "quantity": "E_int",
   "value_kJ_mol": -40.73979221325177,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": -46.83473074150921,
   "delta_CCSDT": 6.094938528257444,
   "BSSE_MP2_cc-pvdz": 26.857976709122134,
   "BSSE_MP2_cc-pvtz": 11.446895435085743,
   "prior_value": null
  },
  {
   "system": "M4_w1",
   "label": "M4: silanol + 1 H2O",
   "quantity": "dE_PT",
   "value_kJ_mol": 54.606777334309385,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": 48.19710464397748,
   "delta_CCSDT": 6.409672690331902,
   "prior_value": 54.61
  },
  {
   "system": "M5_w2",
   "label": "M5: silanol + 2 H2O",
   "quantity": "dE_PT",
   "value_kJ_mol": 17.728450764113788,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": 12.933480113346548,
   "delta_CCSDT": 4.7949706507672385,
   "prior_value": null
  },
  {
   "system": "M5_w2_relay",
   "label": "M5: silanol + 2 H2O (relayed)",
   "quantity": "dE_PT",
   "value_kJ_mol": 21.65859680009867,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": 14.351561606876224,
   "delta_CCSDT": 7.307035193222447,
   "prior_value": null
  },
  {
   "system": "M5_w2_blocked",
   "label": "M5: silanol + 2 H2O (relay-blocked)",
   "quantity": "dE_PT",
   "value_kJ_mol": 37.26018883395429,
   "kind": "CCSD(T)/CBS composite",
   "MP2_CBS": 31.313481625964215,
   "delta_CCSDT": 5.946707207990077,
   "prior_value": null
  }
 ],
 "offset_transfer": [
  {
   "functional": "B3LYP",
   "dEPT_1w": 49.41550437921038,
   "dEPT_1w_err": -5.191272955099002,
   "dEPT_2w": 13.717787504094284,
   "dEPT_2w_err": -4.010663260019504,
   "dEPT_2w_relay": 15.856423835636715,
   "dEPT_2w_relay_err": -5.802172964461956,
   "Eint_M1": -25.19197511480015,
   "Eint_M1_err": -4.019153161153337,
   "Eint_M2": -32.705267242466036,
   "Eint_M2_err": -6.478891431238068,
   "Eint_M4": -42.42199208962813,
   "Eint_M4_err": -8.023410128067717,
   "Eint_M5": -49.89155125397084,
   "Eint_M5_err": -9.151759040719071,
   "drift_1w_to_2w": 1.1806096950794984
  },
  {
   "functional": "BLYP",
   "dEPT_1w": 51.36709610895083,
   "dEPT_1w_err": -3.2396812253585523,
   "dEPT_2w": 8.485184078086279,
   "dEPT_2w_err": -9.243266686027509,
   "dEPT_2w_relay": 11.725616579871323,
   "dEPT_2w_relay_err": -9.932980220227348,
   "Eint_M1": -23.803586463913398,
   "Eint_M1_err": -2.6307645102665838,
   "Eint_M2": -32.18924121801437,
   "Eint_M2_err": -5.962865406786399,
   "Eint_M4": -41.277259942435826,
   "Eint_M4_err": -6.878677980875416,
   "Eint_M5": -49.289361770188044,
   "Eint_M5_err": -8.549569556936277,
   "drift_1w_to_2w": -6.0035854606689565
  },
  {
   "functional": "PBE",
   "dEPT_1w": 42.89358410723225,
   "dEPT_1w_err": -11.713193227077134,
   "dEPT_2w": 2.632680980462664,
   "dEPT_2w_err": -15.095769783651123,
   "dEPT_2w_relay": 2.3269892099191067,
   "dEPT_2w_relay_err": -19.331607590179566,
   "Eint_M1": -25.652212234589527,
   "Eint_M1_err": -4.479390280942713,
   "Eint_M2": -34.388374695677896,
   "Eint_M2_err": -8.161998884449929,
   "Eint_M4": -46.228424785498476,
   "Eint_M4_err": -11.829842823938066,
   "Eint_M5": -55.22992915325818,
   "Eint_M5_err": -14.490136940006416,
   "drift_1w_to_2w": -3.382576556573989
  },
  {
   "functional": "revPBE",
   "dEPT_1w": 49.2485065828248,
   "dEPT_1w_err": -5.358270751484582,
   "dEPT_2w": 6.872355347327783,
   "dEPT_2w_err": -10.856095416786005,
   "dEPT_2w_relay": 9.762896853559035,
   "dEPT_2w_relay_err": -11.895699946539636,
   "Eint_M1": -22.089657529740112,
   "Eint_M1_err": -0.9168355760932982,
   "Eint_M2": -30.525608014828517,
   "Eint_M2_err": -4.29923220360055,
   "Eint_M4": -40.85430455877364,
   "Eint_M4_err": -6.4557225972132315,
   "Eint_M5": -49.458060629530486,
   "Eint_M5_err": -8.718268416278718,
   "drift_1w_to_2w": -5.497824665301422
  },
  {
   "functional": "PBE0",
   "dEPT_1w": 42.84624048833967,
   "dEPT_1w_err": -11.760536845969717,
   "dEPT_2w": 10.331442302487368,
   "dEPT_2w_err": -7.39700846162642,
   "dEPT_2w_relay": 9.774709205223548,
   "dEPT_2w_relay_err": -11.883887594875123,
   "Eint_M1": -25.905278840940795,
   "Eint_M1_err": -4.732456887293981,
   "Eint_M2": -33.20668468159629,
   "Eint_M2_err": -6.980308870368326,
   "Eint_M4": -45.10934721196168,
   "Eint_M4_err": -10.710765250401273,
   "Eint_M5": -53.09623136744212,
   "Eint_M5_err": -12.356439154190355,
   "drift_1w_to_2w": 4.363528384343297
  },
  {
   "functional": "wB97X-D",
   "dEPT_1w": 50.79069329787682,
   "dEPT_1w_err": -3.8160840364325637,
   "dEPT_2w": 18.49475981029738,
   "dEPT_2w_err": 0.7663090461835935,
   "dEPT_2w_relay": 22.082662652715563,
   "dEPT_2w_relay_err": 0.42406585261689145,
   "Eint_M1": -20.07820473518163,
   "Eint_M1_err": 1.094617218465185,
   "Eint_M2": -23.918099070829367,
   "Eint_M2_err": 2.3082767403986004,
   "Eint_M4": -35.41338106336259,
   "Eint_M4_err": -1.0147991018021827,
   "Eint_M5": -41.36873916237372,
   "Eint_M5_err": -0.6289469491219535,
   "drift_1w_to_2w": 4.582393082616157
  },
  {
   "functional": "M06-2X",
   "dEPT_1w": 39.95603458403568,
   "dEPT_1w_err": -14.650742750273707,
   "dEPT_2w": 10.118618540390077,
   "dEPT_2w_err": -7.609832223723711,
   "dEPT_2w_relay": 9.275023274793277,
   "dEPT_2w_relay_err": -12.383573525305394,
   "Eint_M1": -22.116707077403497,
   "Eint_M1_err": -0.943885123756683,
   "Eint_M2": -29.086553735726092,
   "Eint_M2_err": -2.8601779244981245,
   "Eint_M4": -39.7723254821721,
   "Eint_M4_err": -5.37374352061169,
   "Eint_M5": -47.29944383319555,
   "Eint_M5_err": -6.559651619943779,
   "drift_1w_to_2w": 7.040910526549997
  }
 ],
 "n_reference_rows": 155,
 "n_dft_rows": 175
}