Upload multiple-choice.jsonl

multiple-choice.jsonl

@@ -185,16 +185,16 @@
 {"Question": " What is a good setting for running a transition state (saddle point) using PYSCF?", "Option_A": "from pyscf import optimize; optimize(mf,method=’ts’)", "Option_B": "mf.Gradients().optimizer(stationary_point=\"TS\").kernel()", "Option_C": "mf.Gradients().optimizer().kernel({'transition': True})", "Option_D": "None of the above", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Medium", "Type": "Basic Knowledge", "Task": "Quantum Software Usage", "Reference": "Qiyuan Zhao", "Explanation": "setting {'transition': True} will run transition state optimization."}
 {"Question": "Which of the following command will result in the best accuracy when computing the enthalpy of formation for a wide range of molecules (regardless of cost).", "Option_A": "# B3LYP/GTBas3 Opt=(VeryTight) Freq=(VibRot) Int=UltraFine SCF=QC", "Option_B": "# CBS-QB3", "Option_C": "# CCSD(T,full)/aug-cc-pvtz Opt Freq", "Option_D": "# M06-2X/def2-QZVPP Opt Freq Int=UltraFine", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Easy", "Type": "Advanced Reasoning", "Task": "Quantum Software Usage", "Reference": "Qiyuan Zhao", "Explanation": "Composite method is more suitable for enthalpy of formation calculation."}
 {"Question": "I am trying to use Gaussan16 to search for a transition state with geometries of reactant (R) and product (P), what is the best solution", "Option_A": "# B3LYP/6-31G* OPT=(TS) … with (R+P)/2 as geometry input", "Option_B": "# B3LYP/6-31G* OPT=(QST3) … with R, P, (R+P)/2 as geometry input", "Option_C": "# B3LYP/6-31G* OPT=(QST2) … with R and P as geometry input", "Option_D": "A good enough TS initial guess is required before running optimization.", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Easy", "Type": "Advanced Reasoning", "Task": "Quantum Software Usage", "Reference": "Qiyuan Zhao", "Explanation": "(R+P)/2 is not a good initial guess, so the better way is to directly use QST2"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COC1=CC=CC(CC2=CC([N+]([O-])=O)=CC(OC(N(CC)C(C)C)=O)=C2)=C1?", "Option_A": "257.0688", "Option_B": "115.0918", "Option_C": "122.0653", "Option_D": "250.1032", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(NCC1=CC=CC=C1C(OCC)=O)C2CNCC(CCSC)C2?", "Option_A": "202.1062", "Option_B": "162.0837", "Option_C": "317.1865", "Option_D": "48.9956", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COCC1=NN=C(C2=CC=C(C(OC(C)C)=O)C=C2)N=N1?", "Option_A": "245.0675", "Option_B": "258.1039", "Option_C": "127.0463", "Option_D": "160.0759", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of OCCCC1=CN(C(OC(C)(C)C)=O)C2=C(Br)C=C(CC3=CC(C(C)=O)=CC(C)=C3)C=C21?", "Option_A": "135.0653", "Option_B": "366.0704", "Option_C": "398.0756", "Option_D": "420.2175", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COC(=O)N1CCN(c2ccc3cc(-c4ccncc4C(=O)C=C)cc3[nH]c5ccccc5C)CC1?", "Option_A": "333.1715", "Option_B": "346.2341", "Option_C": "256.145", "Option_D": "132.0449", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(N(CC)C(C)C)OC1=C(C2=CC(N3CCOCC3)=CC=N2)C(CC4=C(C5=CC=CS5)C=CC=C4)=CC([N+]([O-])=O)=C1?", "Option_A": "543.1702", "Option_B": "457.1382", "Option_C": "501.2294", "Option_D": "499.1644", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(NCC1=CC=C(C2=CN=CN=C2)C=C1C(OCC)=O)C3CN(C4=CC(O)=CC=C4)CC(CCS(N)(=O)=O)C3?", "Option_A": "487.2345", "Option_B": "311.1066", "Option_C": "487.1122", "Option_D": "256.1086", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(OCN1=CC=NC=C1)CC2=NN=C(C)N=N2?", "Option_A": "153.0413", "Option_B": "94.0939", "Option_C": "152.0586", "Option_D": "95.0358", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of CC(C1=CC(C)=CC(CC2=CC(Br)=C3C(C(C4=CNC5=C4C=C(CCC(O)=O)C=C5)=CN3C(OC(C)(C)C)=O)=C2)=C1)=O?", "Option_A": "440.0861", "Option_B": "189.0699", "Option_C": "495.0919", "Option_D": "133.0653", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
-{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of BrC1=NC(NCCO)=CC(SC2=CC=C(NC(C=C)=O)C=C2)=C1?", "Option_A": "322.9854", "Option_B": "215.9302", "Option_C": "276.2232", "Option_D": "275.2232", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS peak identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COC1=CC=CC(CC2=CC([N+]([O-])=O)=CC(OC(N(CC)C(C)C)=O)=C2)=C1?", "Option_A": "257.0688", "Option_B": "115.0918", "Option_C": "122.0653", "Option_D": "250.1032", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(NCC1=CC=CC=C1C(OCC)=O)C2CNCC(CCSC)C2?", "Option_A": "202.1062", "Option_B": "162.0837", "Option_C": "317.1865", "Option_D": "48.9956", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COCC1=NN=C(C2=CC=C(C(OC(C)C)=O)C=C2)N=N1?", "Option_A": "245.0675", "Option_B": "258.1039", "Option_C": "127.0463", "Option_D": "160.0759", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of OCCCC1=CN(C(OC(C)(C)C)=O)C2=C(Br)C=C(CC3=CC(C(C)=O)=CC(C)=C3)C=C21?", "Option_A": "135.0653", "Option_B": "366.0704", "Option_C": "398.0756", "Option_D": "420.2175", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of COC(=O)N1CCN(c2ccc3cc(-c4ccncc4C(=O)C=C)cc3[nH]c5ccccc5C)CC1?", "Option_A": "333.1715", "Option_B": "346.2341", "Option_C": "256.145", "Option_D": "132.0449", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(N(CC)C(C)C)OC1=C(C2=CC(N3CCOCC3)=CC=N2)C(CC4=C(C5=CC=CS5)C=CC=C4)=CC([N+]([O-])=O)=C1?", "Option_A": "543.1702", "Option_B": "457.1382", "Option_C": "501.2294", "Option_D": "499.1644", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(NCC1=CC=C(C2=CN=CN=C2)C=C1C(OCC)=O)C3CN(C4=CC(O)=CC=C4)CC(CCS(N)(=O)=O)C3?", "Option_A": "487.2345", "Option_B": "311.1066", "Option_C": "487.1122", "Option_D": "256.1086", "Answer": "C", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of O=C(OCN1=CC=NC=C1)CC2=NN=C(C)N=N2?", "Option_A": "153.0413", "Option_B": "94.0939", "Option_C": "152.0586", "Option_D": "95.0358", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of CC(C1=CC(C)=CC(CC2=CC(Br)=C3C(C(C4=CNC5=C4C=C(CCC(O)=O)C=C5)=CN3C(OC(C)(C)C)=O)=C2)=C1)=O?", "Option_A": "440.0861", "Option_B": "189.0699", "Option_C": "495.0919", "Option_D": "133.0653", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
+{"Question": "Which of the following molecular weights could be the mass of a fragment peak of the given SMILES of BrC1=NC(NCCO)=CC(SC2=CC=C(NC(C=C)=O)C=C2)=C1?", "Option_A": "322.9854", "Option_B": "215.9302", "Option_C": "276.2232", "Option_D": "275.2232", "Answer": "A", "Domain": "Chemistry", "Difficulty": "Hard", "Type": "Advanced Reasoning", "Task": "MS Peak Identification", "Reference": "Gen Li", "Explanation": "NA"}
 {"Question": "You are an organic chemist working on the following reaction, O=C(C1=CC=CC=C1)N>>NCC2=CC=CC=C2. Assuming there is a functional group on the benzene ring during this hydrogenation reaction, which of the following option needs extra protection?", "Option_A": "Amine", "Option_B": "Sulfide", "Option_C": "Alcohol", "Option_D": "Ester", "Answer": "D", "Domain": "Chemistry", "Difficulty": "Easy", "Type": "Advanced Reasoning", "Task": "Reaction Mechanism", "Reference": "Gen Li", "Explanation": "Lead to Alchohol"}
 {"Question": "You are an organic chemist working on the following reaction, CC(C)(Br)C1=CC=CC=C1.O>>CC(C)(O)C2=CC=CC=C2. Assuming there is a functional group on the benzene ring during this reaction, which of the following option will lead to side reactions?", "Option_A": "Phenol", "Option_B": "Nitro", "Option_C": "Amine", "Option_D": "Thio", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Easy", "Type": "Advanced Reasoning", "Task": "Reaction Mechanism", "Reference": "Gen Li", "Explanation": "Nitro is weak neutrophilic"}
 {"Question": "You are an organic chemist working on the following reaction, OC1=CC=CC=C1.O=C(C2=CC=CC=C2)O>>O=C(C3=CC=CC=C3)OC4=CC=CC=C4. Assuming there is a functional group on phenol during this reaction, which of the following option needs extra protection?", "Option_A": "Amide", "Option_B": "Thio", "Option_C": "Ester", "Option_D": "Alkene", "Answer": "B", "Domain": "Chemistry", "Difficulty": "Easy", "Type": "Advanced Reasoning", "Task": "Reaction Mechanism", "Reference": "Gen Li", "Explanation": "Lead to Thiol"}