Setup

Setup that is specific only to Jupyter notebooks


In [1]:
from pathlib import Path
import sys

notebook_directory_parent = Path.cwd().resolve().parent
if str(notebook_directory_parent) not in sys.path:
    sys.path.append(str(notebook_directory_parent))

Setup to use Python libraries/modules


In [2]:
from T1000.utilities.configure_paths import (DataPaths, NISTChemistryWebbookPaths)
from T1000.NistChemBook import species_list

from bs4 import BeautifulSoup

import csv
import requests

Species List

Download the Species list.

https://webbook.nist.gov/chemistry/download/


In [3]:
csv_as_list = species_list.ReadAndClean.to_list()

In [6]:
csv_as_list[:5]


Out[6]:
[['Electron', 'e-', 'N/A'],
 ['Iron(2) oxide anion', 'FeO-', 'N/A'],
 ['AsF3..Cl anion', 'AsClF3-', 'N/A'],
 ['AgH2-', 'H2Ag-', 'N/A'],
 ['HAg(H2)', 'H3Ag', 'N/A'],
 ['AgNO+', 'AgNO+', 'N/A'],
 ['AgNO', 'AgNO', 'N/A'],
 ['AgNO-', 'AgNO-', 'N/A'],
 ['AgOO-', 'AgO2-', 'N/A'],
 ['AgAgH', 'HAg2', 'N/A'],
 ['AgAgH-', 'HAg2-', 'N/A'],
 ['AgOAg', 'Ag2O', 'N/A'],
 ['Ag4', 'Ag4', 'N/A'],
 ['Ag5', 'Ag5', 'N/A'],
 ['Ag8', 'Ag8', 'N/A'],
 ['HAlClBr', 'HAlBrCl', 'N/A'],
 ['AlCl2Br', 'AlBrCl2', 'N/A'],
 ['HAlFBr', 'HAlBrF', 'N/A'],
 ['AlF2Br', 'AlBrF2', 'N/A'],
 ['Br(cyc-AlO2)', 'AlBrO2', 'N/A'],
 ['BrAlO2', 'AlBrO2', 'N/A'],
 ['BrAl(O2)2', 'AlBrO4', 'N/A'],
 ['AlClBr2', 'AlBr2Cl', 'N/A'],
 ['AlFBr2', 'AlBr2F', 'N/A'],
 ['HAlBr2', 'HAlBr2', 'N/A'],
 ['HAlFCl', 'HAlClF', 'N/A'],
 ['AlF2Cl', 'AlClF2', 'N/A'],
 ['AlH2Cl', 'H2AlCl', 'N/A'],
 ['Cl(cyc-AlO2)', 'AlClO2', 'N/A'],
 ['ClAlO2', 'AlClO2', 'N/A'],
 ['ClAl(O2)2', 'AlClO4', 'N/A'],
 ['AlFCl2', 'AlCl2F', 'N/A'],
 ['F(cyc-AlO2)', 'AlFO2', 'N/A'],
 ['FAlO2', 'AlFO2', 'N/A'],
 ['FAl(O2)2', 'AlFO4', 'N/A'],
 ['AlNH2', 'H2AlN', 'N/A'],
 ['AlNH3+', 'H3AlN+', 'N/A'],
 ['AlNH3', 'H3AlN', 'N/A'],
 ['HAlNH2', 'H3AlN', 'N/A'],
 ['AlPH3', 'H3AlP', 'N/A'],
 ['HAlPH2', 'H3AlP', 'N/A'],
 ['H2AlPH', 'H3AlP', 'N/A'],
 ['AlSiH3', 'H3AlSi', 'N/A'],
 ['H2AlNH2', 'H4AlN', 'N/A'],
 ['AlSiH4', 'H4AlSi', 'N/A'],
 ['AlI2', 'AlI2', 'N/A'],
 ['NAlO', 'AlNO', 'N/A'],
 ['AlNO', 'AlNO', 'N/A'],
 ['AlON', 'AlNO', 'N/A'],
 ['AlNO-', 'AlNO-', 'N/A'],
 ['NAlN', 'AlN2', 'N/A'],
 ['AlNNN', 'AlN3', 'N/A'],
 ['AlOSi', 'AlOSi', 'N/A'],
 ['cyc-AlO2', 'AlO2', 'N/A'],
 ['OAlOO', 'AlO3', 'N/A'],
 ['cyc-AlP2', 'AlP2', 'N/A'],
 ['cyc-AlP2-', 'AlP2-', 'N/A'],
 ['(BrAlO)2', 'Al2Br2O2', 'N/A'],
 ['(ClAlO)2', 'Al2Cl2O2', 'N/A'],
 ['(FAlO)2', 'Al2F2O2', 'N/A'],
 ['cyc-Al2H2', 'H2Al2', 'N/A'],
 ['H(cyc-AlHAl)', 'H2Al2', 'N/A'],
 ['Al2H4', 'H4Al2', 'N/A'],
 ['HAl(H)3Al', 'H4Al2', 'N/A'],
 ['Al2H6', 'H6Al2', 'N/A'],
 ['AlNAl', 'Al2N', 'N/A'],
 ['Al2N2', 'Al2N2', 'N/A'],
 ['(AlO)2', 'Al2O2', 'N/A'],
 ['(AlO)2-', 'Al2O2-', 'N/A'],
 ['Al2O3-', 'Al2O3-', 'N/A'],
 ['Al2O4', 'Al2O4', 'N/A'],
 ['Al2O4-', 'Al2O4-', 'N/A'],
 ['Al2O5', 'Al2O5', 'N/A'],
 ['Al2O5-', 'Al2O5-', 'N/A'],
 ['Al2P', 'Al2P', 'N/A'],
 ['Al2P-', 'Al2P-', 'N/A'],
 ['Al2P2', 'Al2P2', 'N/A'],
 ['Al2P2-', 'Al2P2-', 'N/A'],
 ['cyc-GeAl3', 'Al3Ge', 'N/A'],
 ['cyc-GeAl3-', 'Al3Ge-', 'N/A'],
 ['Al3Ge2', 'Al3Ge2', 'N/A'],
 ['Al3Ge2-', 'Al3Ge2-', 'N/A'],
 ['NAl3', 'Al3N', 'N/A'],
 ['Al3N-', 'Al3N-', 'N/A'],
 ['Al3O', 'Al3O', 'N/A'],
 ['Al3O-', 'Al3O-', 'N/A'],
 ['Al3O2', 'Al3O2', 'N/A'],
 ['Al3O2-', 'Al3O2-', 'N/A'],
 ['Al3O3', 'Al3O3', 'N/A'],
 ['Al3O3-', 'Al3O3-', 'N/A'],
 ['Al3O4', 'Al3O4', 'N/A'],
 ['Al3O4-', 'Al3O4-', 'N/A'],
 ['cyc-PbAl3', 'Al3Pb', 'N/A'],
 ['cyc-PbAl3-', 'Al3Pb-', 'N/A'],
 ['cyc-SiAl3', 'Al3Si', 'N/A'],
 ['cyc-SiAl3-', 'Al3Si-', 'N/A'],
 ['Al3Si2', 'Al3Si2', 'N/A'],
 ['Al3Si2-', 'Al3Si2-', 'N/A'],
 ['cyc-SnAl3', 'Al3Sn', 'N/A'],
 ['cyc-SnAl3-', 'Al3Sn-', 'N/A'],
 ['Al4Ge', 'Al4Ge', 'N/A'],
 ['Al4Ge-', 'Al4Ge-', 'N/A'],
 ['Al4N', 'Al4N', 'N/A'],
 ['Al4N- (D4h)', 'Al4N-', 'N/A'],
 ['Al4N- (C2v)', 'Al4N-', 'N/A'],
 ['Al4Si', 'Al4Si', 'N/A'],
 ['Al4Si-', 'Al4Si-', 'N/A'],
 ['Al5', 'Al5', 'N/A'],
 ['Al5-', 'Al5-', 'N/A'],
 ['ArBeO2', 'ArBeO2', 'N/A'],
 ['HArF', 'HArF', 'N/A'],
 ['ArXeH', 'HArXe', 'N/A'],
 ['ArNN+', 'ArN2+', 'N/A'],
 ['Ga2As-', 'AsGa2-', 'N/A'],
 ['In2As', 'AsIn2', 'N/A'],
 ['cyc-GaAs2-', 'As2Ga-', 'N/A'],
 ['As3', 'As3', 'N/A'],
 ['Ga2As3', 'As3Ga2', 'N/A'],
 ['Ga2As3-', 'As3Ga2-', 'N/A'],
 ['As5', 'As5', 'N/A'],
 ['As5-', 'As5-', 'N/A'],
 ['AuH2', 'H2Au', 'N/A'],
 ['AuH2-', 'H2Au-', 'N/A'],
 ['HAu(H2)', 'H3Au', 'N/A'],
 ['AuH4-', 'H4Au-', 'N/A'],
 ['(H2)AuH3', 'H5Au', 'N/A'],
 ['AuNO+', 'AuNO+', 'N/A'],
 ['AuNO', 'AuNO', 'N/A'],
 ['Au(NO)2+', 'AuN2O2+', 'N/A'],
 ['Au(NO)2', 'AuN2O2', 'N/A'],
 ['AuOO', 'AuO2', 'N/A'],
 ['OAuO', 'AuO2', 'N/A'],
 ['AuAuH', 'HAu2', 'N/A'],
 ['AuAuH-', 'HAu2-', 'N/A'],
 ['HBBr+', 'HBBr+', 'N/A'],
 ['NH2BBr2+', 'H2BBr2N+', 'N/A'],
 ['HBCl+', 'HBCl+', 'N/A'],
 ['(cyc-NNB)Cl', 'BClN2', 'N/A'],
 ['NH2BCl2+', 'H2BCl2N+', 'N/A'],
 ['ClBNCl', 'BCl2N', 'N/A'],
 ['BF2OH', 'HBF2O', 'N/A'],
 ['GaBH6+', 'H6BGa+', 'N/A'],
 ['GaBH6', 'H6BGa', 'N/A'],
 ['H2NB', 'H2BN', 'N/A'],
 ['HBNH2', 'H3BN', 'N/A'],
 ['BH4', 'H4B', 'N/A'],
 ['KBH4', 'H4BK', 'N/A'],
 ['NBO', 'BNO', 'N/A'],
 ['OBON', 'BNO2', 'N/A'],
 ['BNSi', 'BNSi', 'N/A'],
 ['NBN', 'BN2', 'N/A'],
 ['BNN', 'BN2', 'N/A'],
 ['OBNNO', 'BN2O2', 'N/A'],
 ['NNBN', 'BN3', 'N/A'],
 ['OBSO', 'BO2S', 'N/A'],
 ['HBNB', 'HB2N', 'N/A'],
 ['HNBBNH', 'H2B2N2', 'N/A'],
 ['BNB', 'B2N', 'N/A'],
 ['BNB-', 'B2N-', 'N/A'],
 ['BBNO', 'B2NO', 'N/A'],
 ['BNBO', 'B2NO', 'N/A'],
 ['BNBO-', 'B2NO-', 'N/A'],
 ['BBNN', 'B2N2', 'N/A'],
 ['BNBN', 'B2N2', 'N/A'],
 ['cyc-(BN)2', 'B2N2', 'N/A'],
 ['BOB', 'B2O', 'N/A'],
 ['cyc-B3-', 'B3-', 'N/A'],
 ['BNBB', 'B3N', 'N/A'],
 ['BNBB-', 'B3N-', 'N/A'],
 ['BBBNO', 'B3NO', 'N/A'],
 ['BNBBO', 'B3NO', 'N/A'],
 ['B4', 'B4', 'N/A'],
 ['B4-', 'B4-', 'N/A'],
 ['B5', 'B5', 'N/A'],
 ['B5-', 'B5-', 'N/A'],
 ['B6', 'B6', 'N/A'],
 ['B6-', 'B6-', 'N/A'],
 ['cyc-(BaO)2', 'Ba2O2', 'N/A'],
 ['BaOBaO', 'Ba2O2', 'N/A'],
 ['BeNO', 'BeNO', 'N/A'],
 ['NNBeO2', 'BeN2O2', 'N/A'],
 ['NNBeNN', 'BeN4', 'N/A'],
 ['NN(cyc-BeN2)', 'BeN4', 'N/A'],
 ['BeO3', 'BeO3', 'N/A'],
 ['O2BeO2', 'BeO4', 'N/A'],
 ['HBeOBeH', 'H2Be2O', 'N/A'],
 ['HBeHBeH', 'H3Be2', 'N/A'],
 ['BeOBeNO', 'Be2NO2', 'N/A'],
 ['BeBeNN', 'Be2N2', 'N/A'],
 ['BeNNBe', 'Be2N2', 'N/A'],
 ['(BeN)2', 'Be2N2', 'N/A'],
 ['NNBeBeNN', 'Be2N4', 'N/A'],
 ['cyc-(BeO)2', 'Be2O2', 'N/A'],
 ['BeOBeO', 'Be2O2', 'N/A'],
 ['BiOH', 'HBiO', 'N/A'],
 ['BiH2', 'H2Bi', 'N/A'],
 ['BiH3', 'H3Bi', 'N/A'],
 ['Bi5', 'Bi5', 'N/A'],
 ['Bi5-', 'Bi5-', 'N/A'],
 ['BrOCl', 'BrClO', 'N/A'],
 ['BrClO2', 'BrClO2', 'N/A'],
 ['BrOClO', 'BrClO2', 'N/A'],
 ['ClOBrO', 'BrClO2', 'N/A'],
 ['ClSBr', 'BrClS', 'N/A'],
 ['GaH2Br', 'H2BrGa', 'N/A'],
 ['HXeBr', 'HBrXe', 'N/A'],
 ['H2PBr', 'H2BrP', 'N/A'],
 ['BrON', 'BrNO', 'N/A'],
 ['c-BrONO', 'BrNO2', 'N/A'],
 ['CuBr2', 'Br2Cu', 'N/A'],
 ['HGaBr2', 'HBr2Ga', 'N/A'],
 ['HBrBrH+', 'H2Br2+', 'N/A'],
 ['BrLiBr', 'Br2Li', 'N/A'],
 ['BrNaBr', 'Br2Na', 'N/A'],
 ['AgCN', 'CAgN', 'N/A'],
 ['AgCN-', 'CAgN-', 'N/A'],
 ['AgCO+', 'CAgO+', 'N/A'],
 ['SAgCS', 'CAgS2', 'N/A'],
 ['AlCN', 'CAlN', 'N/A'],
 ['AlNC', 'CAlN', 'N/A'],
 ['AlCO-', 'CAlO-', 'N/A'],
 ['AlCSi', 'CAlSi', 'N/A'],
 ['AlCSi-', 'CAlSi-', 'N/A'],
 ['CAlSi2', 'CAlSi2', 'N/A'],
 ['cis-CAlSi2-', 'CAlSi2-', 'N/A'],
 ['CAl3', 'CAl3', 'N/A'],
 ['CAl3-', 'CAl3-', 'N/A'],
 ['CAl3Ge', 'CAl3Ge', 'N/A'],
 ['CAl3Ge-', 'CAl3Ge-', 'N/A'],
 ['CAl3Si', 'CAl3Si', 'N/A'],
 ['CAl3Si-', 'CAl3Si-', 'N/A'],
 ['Al4C', 'CAl4', 'N/A'],
 ['Al4C-', 'CAl4-', 'N/A'],
 ['Al5C', 'CAl5', 'N/A'],
 ['Al5C-', 'CAl5-', 'N/A'],
 ['ArCUO', 'CArOU', 'N/A'],
 ['AsCO', 'CAsO', 'N/A'],
 ['AsCO-', 'CAsO-', 'N/A'],
 ['AuCO+', 'CAuO+', 'N/A'],
 ['AuCO', 'CAuO', 'N/A'],
 ['SAuCS', 'CAuS2', 'N/A'],
 ['BCN', 'CBN', 'N/A'],
 ['BNC', 'CBN', 'N/A'],
 ['NNBCO', 'CBN2O', 'N/A'],
 ['cyc-B2C', 'CB2', 'N/A'],
 ['BBCO', 'CB2O', 'N/A'],
 ['BaNC', 'CBaN', 'N/A'],
 ['BeCN', 'CBeN', 'N/A'],
 ['BeNC', 'CBeN', 'N/A'],
 ['BeBeCO', 'CBe2O', 'N/A'],
 ['CF3BrF', 'CBrF4', 'N/A'],
 ['CBr2-', 'CBr2-', 'N/A'],
 ['CF3ClF', 'CClF4', 'N/A'],
 ['ClCNO+', 'CClNO+', 'N/A'],
 ['ClC(O)S', 'CClOS', 'N/A'],
 ['SiCCl', 'CClSi', 'N/A'],
 ['CCl3ONO', 'CCl3NO2', 'N/A'],
 ['Cl2CCl-Cl', 'CCl4', 'N/A'],
 ['Cl2CCl-Cl-', 'CCl4-', 'N/A'],
 ['CCl4-', 'CCl4-', 'N/A'],
 ['CoCO+', 'CCoO+', 'N/A'],
 ['CoCO-', 'CCoO-', 'N/A'],
 ['OCoCO', 'CCoO2', 'N/A'],
 ['OCoCO-', 'CCoO2-', 'N/A'],
 ['CoCO2-', 'CCoO2-', 'N/A'],
 ['CoCS2+', 'CCoS2+', 'N/A'],
 ['cyc-(CoSC)S', 'CCoS2', 'N/A'],
 ['CoCS2', 'CCoS2', 'N/A'],
 ['SCoCS', 'CCoS2', 'N/A'],
 ['Co2CO', 'CCo2O', 'N/A'],
 ['CrCO+', 'CCrO+', 'N/A'],
 ['CrCO-', 'CCrO-', 'N/A'],
 ['OCrCO+', 'CCrO2+', 'N/A'],
 ['OCrCO', 'CCrO2', 'N/A'],
 ['CrOCO', 'CCrO2', 'N/A'],
 ['OCrCO-', 'CCrO2-', 'N/A'],
 ['CuCN', 'CCuN', 'N/A'],
 ['CuCN-', 'CCuN-', 'N/A'],
 ['CuNC-', 'CCuN-', 'N/A'],
 ['CuCO+', 'CCuO+', 'N/A'],
 ['CuCO-', 'CCuO-', 'N/A'],
 ['OCuCO-', 'CCuO2-', 'N/A'],
 ['CuCO2-', 'CCuO2-', 'N/A'],
 ['CuCS', 'CCuS', 'N/A'],
 ['CuSCS+', 'CCuS2+', 'N/A'],
 ['SCuCS', 'CCuS2', 'N/A'],
 ['Cu2CS', 'CCu2S', 'N/A'],
 ['FC(O)OONO2', 'CFNO5', 'N/A'],
 ['c-FC(O)OO', 'CFO3', 'N/A'],
 ['CF3N', 'CF3N', 'N/A'],
 ['CF3OOO', 'CF3O3', 'N/A'],
 ['CF3OSO2', 'CF3O3S', 'N/A'],
 ['CF3IF', 'CF4I', 'N/A'],
 ['FeNC', 'CFeN', 'N/A'],
 ['FeCO+', 'CFeO+', 'N/A'],
 ['OFeCO', 'CFeO2', 'N/A'],
 ['OFeCO-', 'CFeO2-', 'N/A'],
 ['Fe2CO', 'CFe2O', 'N/A'],
 ['GaCN', 'CGaN', 'N/A'],
 ['GaNC', 'CGaN', 'N/A'],
 ['GeCO-', 'CGeO-', 'N/A'],
 ['HCBBr', 'CHBBr', 'N/A'],
 ['HCBCl', 'CHBCl', 'N/A'],
 ['HCBF', 'CHBF', 'N/A'],
 ['HBCN', 'CHBN', 'N/A'],
 ['HBNC', 'CHBN', 'N/A'],
 ['cyc-HB(CN)', 'CHBN', 'N/A'],
 ['HBeCN', 'CHBeN', 'N/A'],
 ['HBeNC', 'CHBeN', 'N/A'],
 ['HCCl+', 'CHCl+', 'N/A'],
 ['CHCl2OONO2', 'CHCl2NO4', 'N/A'],
 ['CCl3OH', 'CHCl3O', 'N/A'],
 ['FCNH', 'CHFN', 'N/A'],
 ['CF2=NH+', 'CHF2N+', 'N/A'],
 ['CF2=NH', 'CHF2N', 'N/A'],
 ['HCGe', 'CHGe', 'N/A'],
 ['HKrCN', 'CHKrN', 'N/A'],
 ['HXeNCO', 'CHNOXe', 'N/A'],
 ['HPCN', 'CHNP', 'N/A'],
 ['HSCN', 'CHNS', 'N/A'],
 ['HSNC', 'CHNS', 'N/A'],
 ['HCNSi', 'CHNSi', 'N/A'],
 ['cyc-(HCSiN)', 'CHNSi', 'N/A'],
 ['HSiNC', 'CHNSi', 'N/A'],
 ['HSiCN', 'CHNSi', 'N/A'],
 ['HXeCN', 'CHNXe', 'N/A'],
 ['HXeNC', 'CHNXe', 'N/A'],
 ['HCNN-', 'CHN2-', 'N/A'],
 ['HNCN-', 'CHN2-', 'N/A'],
 ['HNiCO', 'CHNiO', 'N/A'],
 ['HNiCO-', 'CHNiO-', 'N/A'],
 ['HOCS+', 'CHOS+', 'N/A'],
 ['t-HSCO', 'CHOS', 'N/A'],
 ['HCS2', 'CHS2', 'N/A'],
 ['HCSi', 'CHSi', 'N/A'],
 ['WCH', 'CHW', 'N/A'],
 ['H2CBBr', 'CH2BBr', 'N/A'],
 ['H2CBCl', 'CH2BCl', 'N/A'],
 ['H2CBF', 'CH2BF', 'N/A'],
 ['BH2CN', 'CH2BN', 'N/A'],
 ['CH2NB', 'CH2BN', 'N/A'],
 ['CH2BO', 'CH2BO', 'N/A'],
 ['HCBeH', 'CH2Be', 'N/A'],
 ['H2CCl-Br', 'CH2BrCl', 'N/A'],
 ['H2CBr-I', 'CH2BrI', 'N/A'],
 ['CH2MgBr', 'CH2BrMg', 'N/A'],
 ['H2CBr-Br', 'CH2Br2', 'N/A'],
 ['H2CCl-I', 'CH2ClI', 'N/A'],
 ['CH2MgCl', 'CH2ClMg', 'N/A'],
 ['CH2ClOONO2', 'CH2ClNO4', 'N/A'],
 ['H2CCl-Cl', 'CH2Cl2', 'N/A'],
 ['CHCl2OOH', 'CH2Cl2O2', 'N/A'],
 ['CH2MgF', 'CH2FMg', 'N/A'],
 ['H2CGe', 'CH2Ge', 'N/A'],
 ['H2CI-I', 'CH2I2', 'N/A'],
 ['MgCH2', 'CH2Mg', 'N/A'],
 ['HCNH', 'CH2N', 'N/A'],
 ['H2NCO', 'CH2NO', 'N/A'],
 ['HCNNH', 'CH2N2', 'N/A'],
 ['H2CSS', 'CH2S2', 'N/A'],
 ['cyc-H2CS2', 'CH2S2', 'N/A'],
 ['CH3BBr', 'CH3BBr', 'N/A'],
 ['CH3BCl', 'CH3BCl', 'N/A'],
 ['CH2BNH', 'CH3BN', 'N/A'],
 ['CH3NB', 'CH3BN', 'N/A'],
 ['CH3BO', 'CH3BO', 'N/A'],
 ['CH2BOH', 'CH3BO', 'N/A'],
 ['BeCH3', 'CH3Be', 'N/A'],
 ['CH2BeH', 'CH3Be', 'N/A'],
 ['H2CBrH+', 'CH3Br+', 'N/A'],
 ['CH3MgBr', 'CH3BrMg', 'N/A'],
 ['CH3BrSi', 'CH3BrSi', 'N/A'],
 ['CH3SiBr', 'CH3BrSi', 'N/A'],
 ['CH2=SiHBr', 'CH3BrSi', 'N/A'],
 ['CdCH3+', 'CH3Cd+', 'N/A'],
 ['ClCr(O)2SCH3', 'CH3ClCrO2S', 'N/A'],
 ['ClCrO2OCH3', 'CH3ClCrO3', 'N/A'],
 ['CH3MgCl', 'CH3ClMg', 'N/A'],
 ['HMgCH2Cl', 'CH3ClMg', 'N/A'],
 ['CH3SCl+', 'CH3ClS+', 'N/A'],
 ['CH3SCl', 'CH3ClS', 'N/A'],
 ['CH3ClSi', 'CH3ClSi', 'N/A'],
 ['Cl2V(O)SCH3', 'CH3Cl2OSV', 'N/A'],
 ['Cl2V(O)OCH3', 'CH3Cl2O2V', 'N/A'],
 ['Cl3TiOCH3', 'CH3Cl3OTi', 'N/A'],
 ['CH3MgF', 'CH3FMg', 'N/A'],
 ['HMgCH2F', 'CH3FMg', 'N/A'],
 ['CH3FSi', 'CH3FSi', 'N/A'],
 ['CH3SiF', 'CH3FSi', 'N/A'],
 ['CH2=SiHF', 'CH3FSi', 'N/A'],
 ['GaCH3', 'CH3Ga', 'N/A'],
 ['CH3MgI', 'CH3IMg', 'N/A'],
 ['CH3SiI', 'CH3ISi', 'N/A'],
 ['CH2=SiHI', 'CH3ISi', 'N/A'],
 ['InCH3', 'CH3In', 'N/A'],
 ['LiCH3', 'CH3Li', 'N/A'],
 ['MgCH3+', 'CH3Mg+', 'N/A'],
 ['CH3O+', 'CH3O+', 'N/A'],
 ['CH3O2-', 'CH3O2-', 'N/A'],
 ['CH3S2+', 'CH3S2+', 'N/A'],
 ['CH3Si-', 'CH3Si-', 'N/A'],
 ['ZnCH3+', 'CH3Zn+', 'N/A'],
 ['HAl(Cl)CH3', 'CH4AlCl', 'N/A'],
 ['CH3BNH', 'CH4BN', 'N/A'],
 ['CH3NBH', 'CH4BN', 'N/A'],
 ['CH2BNH2', 'CH4BN', 'N/A'],
 ['CH3BeH', 'CH4Be', 'N/A'],
 ['CH3CdH', 'CH4Cd', 'N/A'],
 ['CH3CoH', 'CH4Co', 'N/A'],
 ['CH3GeH', 'CH4Ge', 'N/A'],
 ['CH3InH', 'CH4In', 'N/A'],
 ['CH3MgH', 'CH4Mg', 'N/A'],
 ['CH2NH2', 'CH4N', 'N/A'],
 ['CH3NH', 'CH4N', 'N/A'],
 ['CH3NH-', 'CH4N-', 'N/A'],
 ['t-CH3OSiH', 'CH4OSi', 'N/A'],
 ['c-CH3OSiH', 'CH4OSi', 'N/A'],
 ['CH3ZnH', 'CH4Zn', 'N/A'],
 ['CH5+', 'CH5+', 'N/A'],
 ['H2BSCH3', 'CH5BS', 'N/A'],
 ['CH3GaH2', 'CH5Ga', 'N/A'],
 ['GaNH2CH3+', 'CH5GaN+', 'N/A'],
 ['GaNH2CH3', 'CH5GaN', 'N/A'],
 ['HfCO', 'CHfO', 'N/A'],
 ['CI2', 'CI2', 'N/A'],
 ['CI2-', 'CI2-', 'N/A'],
 ['InCN', 'CInN', 'N/A'],
 ['InNC', 'CInN', 'N/A'],
 ['InCO', 'CInO', 'N/A'],
 ['IrCO+', 'CIrO+', 'N/A'],
 ['IrCO', 'CIrO', 'N/A'],
 ['IrCO-', 'CIrO-', 'N/A'],
 ['KrCUO', 'CKrOU', 'N/A'],
 ['MgNC', 'CMgN', 'N/A'],
 ['MnCO', 'CMnO', 'N/A'],
 ['MnCO-', 'CMnO-', 'N/A'],
 ['OMnCO+', 'CMnO2+', 'N/A'],
 ['OMnCO', 'CMnO2', 'N/A'],
 ['OMnCO-', 'CMnO2-', 'N/A'],
 ['MoCO+', 'CMoO+', 'N/A'],
 ['MoCO', 'CMoO', 'N/A'],
 ['OMoCO', 'CMoO2', 'N/A'],
 ['NCPO', 'CNOP', 'N/A'],
 ['O2CNO-', 'CNO3-', 'N/A'],
 ['PdCN-', 'CNPd-', 'N/A'],
 ['SiCN', 'CNSi', 'N/A'],
 ['SiNC', 'CNSi', 'N/A'],
 ['SnCN', 'CNSn', 'N/A'],
 ['SnCN-', 'CNSn-', 'N/A'],
 ['TlCN', 'CNTl', 'N/A'],
 ['TlNC', 'CNTl', 'N/A'],
 ['ZnCN', 'CNZn', 'N/A'],
 ['NCN-', 'CN2-', 'N/A'],
 ['CNN-', 'CN2-', 'N/A'],
 ['NOCN', 'CN2O', 'N/A'],
 ['CNNO', 'CN2O', 'N/A'],
 ['CNbO', 'CNbO', 'N/A'],
 ['NbCO', 'CNbO', 'N/A'],
 ['CNbO-', 'CNbO-', 'N/A'],
 ['ONbCO (I)', 'CNbO2', 'N/A'],
 ['ONbCO (II)', 'CNbO2', 'N/A'],
 ['NiCO+', 'CNiO+', 'N/A'],
 ['ONiCO', 'CNiO2', 'N/A'],
 ['ONiCO-', 'CNiO2-', 'N/A'],
 ['NiCO2-', 'CNiO2-', 'N/A'],
 ['NiCS2+', 'CNiS2+', 'N/A'],
 ['cyc-(NiSC)S', 'CNiS2', 'N/A'],
 ['NiCS2', 'CNiS2', 'N/A'],
 ['SNiCS', 'CNiS2', 'N/A'],
 ['OsCO+', 'COOs+', 'N/A'],
 ['OsCO', 'COOs', 'N/A'],
 ['OsCO-', 'COOs-', 'N/A'],
 ['PdCO+', 'COPd+', 'N/A'],
 ['PdCO-', 'COPd-', 'N/A'],
 ['PtCO+', 'COPt+', 'N/A'],
 ['PtCO-', 'COPt-', 'N/A'],
 ['ReCO+', 'CORe+', 'N/A'],
 ['ReCO', 'CORe', 'N/A'],
 ['ReCO-', 'CORe-', 'N/A'],
 ['RhCO+', 'CORh+', 'N/A'],
 ['RhCO', 'CORh', 'N/A'],
 ['RhCO-', 'CORh-', 'N/A'],
 ['RuCO+', 'CORu+', 'N/A'],
 ['RuCO', 'CORu', 'N/A'],
 ['RuCO-', 'CORu-', 'N/A'],
 ['OCS-', 'COS-', 'N/A'],
 ['ScCO+', 'COSc+', 'N/A'],
 ['ScCO-', 'COSc-', 'N/A'],
 ['SiCO-', 'COSi-', 'N/A'],
 ['SnCO-', 'COSn-', 'N/A'],
 ['TaCO', 'COTa', 'N/A'],
 ['CTaO-', 'COTa-', 'N/A'],
 ['TaCO-', 'COTa-', 'N/A'],
 ['OCTe', 'COTe', 'N/A'],
 ['ThCO', 'COTh', 'N/A'],
 ['CThO', 'COTh', 'N/A'],
 ['CThO-', 'COTh-', 'N/A'],
 ['TiCO+', 'COTi+', 'N/A'],
 ['TiCO-', 'COTi-', 'N/A'],
 ['CUO-', 'COU-', 'N/A'],
 ['UCO-', 'COU-', 'N/A'],
 ['XeCUO', 'COUXe', 'N/A'],
 ['VCO-', 'COV-', 'N/A'],
 ['WCO+', 'COW+', 'N/A'],
 ['WCO', 'COW', 'N/A'],
 ['WCO-', 'COW-', 'N/A'],
 ['YCO+', 'COY+', 'N/A'],
 ['YCO', 'COY', 'N/A'],
 ['ZrCO', 'COZr', 'N/A'],
 ['OOsCO', 'CO2Os', 'N/A'],
 ['OOsCO-', 'CO2Os-', 'N/A'],
 ['OReCO', 'CO2Re', 'N/A'],
 ['OReCO-', 'CO2Re-', 'N/A'],
 ['ORuCO', 'CO2Ru', 'N/A'],
 ['ORuCO-', 'CO2Ru-', 'N/A'],
 ['OScCO+', 'CO2Sc+', 'N/A'],
 ['OScOC+', 'CO2Sc+', 'N/A'],
 ['ScOCO+', 'CO2Sc+', 'N/A'],
 ['OScCO', 'CO2Sc', 'N/A'],
 ['cyc-(ScOC)O', 'CO2Sc', 'N/A'],
 ['cyc-(COSc)O', 'CO2Sc', 'N/A'],
 ['OTaCO', 'CO2Ta', 'N/A'],
 ['OTaCO-', 'CO2Ta-', 'N/A'],
 ['OThCO+', 'CO2Th+', 'N/A'],
 ['OThCO', 'CO2Th', 'N/A'],
 ['OTiCO+', 'CO2Ti+', 'N/A'],
 ['OTiOC+', 'CO2Ti+', 'N/A'],
 ['OTiCO', 'CO2Ti', 'N/A'],
 ['cyc-(COTi)O', 'CO2Ti', 'N/A'],
 ['OUCO+', 'CO2U+', 'N/A'],
 ['OVCO+', 'CO2V+', 'N/A'],
 ['OVOC+', 'CO2V+', 'N/A'],
 ['OVCO', 'CO2V', 'N/A'],
 ['cyc-(COV)O', 'CO2V', 'N/A'],
 ['OWCO', 'CO2W', 'N/A'],
 ['OYCO+', 'CO2Y+', 'N/A'],
 ['OYOC+', 'CO2Y+', 'N/A'],
 ['YOCO+', 'CO2Y+', 'N/A'],
 ['OYCO', 'CO2Y', 'N/A'],
 ['cyc-(YOC)O', 'CO2Y', 'N/A'],
 ['cyc-(COY)O', 'CO2Y', 'N/A'],
 ['OZnCO-', 'CO2Zn-', 'N/A'],
 ['OZrCO', 'CO2Zr', 'N/A'],
 ['O2OsCO', 'CO3Os', 'N/A'],
 ['O2ReCO', 'CO3Re', 'N/A'],
 ['O2RuCO', 'CO3Ru', 'N/A'],
 ['O2SiCO', 'CO3Si', 'N/A'],
 ['O2TiCO', 'CO3Ti', 'N/A'],
 ['O2UCO', 'CO3U', 'N/A'],
 ['SiCO4', 'CO4Si', 'N/A'],
 ['cyc-CS2', 'CS2', 'N/A'],
 ['Ag(CO)2+', 'C2AgO2+', 'N/A'],
 ['Ag(CO)2', 'C2AgO2', 'N/A'],
 ['AlCC', 'C2Al', 'N/A'],
 ['AlCC-', 'C2Al-', 'N/A'],
 ['Al(CO)2', 'C2AlO2', 'N/A'],
 ['Al(CO)2-', 'C2AlO2-', 'N/A'],
 ['AlCCAl-', 'C2Al2-', 'N/A'],
 ['cyc-Al2C2-', 'C2Al2-', 'N/A'],
 ['Al2(CO)2', 'C2Al2O2', 'N/A'],
 ['Al3C2', 'C2Al3', 'N/A'],
 ['Al3C2-', 'C2Al3-', 'N/A'],
 ['Au(CO)2+', 'C2AuO2+', 'N/A'],
 ['Au(CO)2', 'C2AuO2', 'N/A'],
 ['BCC-', 'C2B-', 'N/A'],
 ['FB(NCO)2', 'C2BFN2O2', 'N/A'],
 ['B(CO)2', 'C2BO2', 'N/A'],
 ['BCCB', 'C2B2', 'N/A'],
 ['OCBBCO', 'C2B2O2', 'N/A'],
 ['B4(CO)2', 'C2B4O2', 'N/A'],
 ['BrCNC', 'C2BrN', 'N/A'],
 ['ClCNC', 'C2ClN', 'N/A'],
 ['CoCC', 'C2Co', 'N/A'],
 ['CoCC-', 'C2Co-', 'N/A'],
 ['Co(CO)2+', 'C2CoO2+', 'N/A'],
 ['Co(CO)2', 'C2CoO2', 'N/A'],
 ['Co(CO)2-', 'C2CoO2-', 'N/A'],
 ['CrCC', 'C2Cr', 'N/A'],
 ['CrCC-', 'C2Cr-', 'N/A'],
 ['Cr(CO)2+', 'C2CrO2+', 'N/A'],
 ['Cr(CO)2', 'C2CrO2', 'N/A'],
 ['Cr(CO)2-', 'C2CrO2-', 'N/A'],
 ['Cu(CO)2+', 'C2CuO2+', 'N/A'],
 ['Cu(CO)2', 'C2CuO2', 'N/A'],
 ['Cu(CO)2-', 'C2CuO2-', 'N/A'],
 ['Cu(CS)2', 'C2CuS2', 'N/A'],
 ['FeCCD', 'C2DFe', 'N/A'],
 ['F2CCO', 'C2F2O', 'N/A'],
 ['FC(O)OC(O)F', 'C2F2O3', 'N/A'],
 ['FC(O)OOOC(O)F', 'C2F2O5', 'N/A'],
 ['t-CF3OCO', 'C2F3O2', 'N/A'],
 ['t,t,t-CF3OC(O)OO', 'C2F3O4', 'N/A'],
 ['t,t,c-CF3OC(O)OO', 'C2F3O4', 'N/A'],
 ['FeCC-', 'C2Fe-', 'N/A'],
 ['Fe(CO)2+', 'C2FeO2+', 'N/A'],
 ['Fe(CO)2', 'C2FeO2', 'N/A'],
 ['Fe(CO)2-', 'C2FeO2-', 'N/A'],
 ['Ga(CO)2', 'C2GaO2', 'N/A'],
 ['Ge(CO)2', 'C2GeO2', 'N/A'],
 ['HCC+', 'C2H+', 'N/A'],
 ['HBCC', 'C2HB', 'N/A'],
 ['HCCB', 'C2HB', 'N/A'],
 ['cyc-HBC2', 'C2HB', 'N/A'],
 ['BeCCH', 'C2HBe', 'N/A'],
 ['c-CHClCFO', 'C2HClFO', 'N/A'],
 ['c-CHFCFO', 'C2HF2O', 'N/A'],
 ['t-CHFCFO', 'C2HF2O', 'N/A'],
 ['HFC=C:-', 'C2HF-', 'N/A'],
 ['FeCCH-', 'C2HFe-', 'N/A'],
 ['LiCCH', 'C2HLi', 'N/A'],
 ['MgCCH', 'C2HMg', 'N/A'],
 ['HCNC', 'C2HN', 'N/A'],
 ['cyc-HC=NC:', 'C2HN', 'N/A'],
 ['HCCN-', 'C2HN-', 'N/A'],
 ['HCNC-', 'C2HN-', 'N/A'],
 ['O=C=C=NOH', 'C2HNO2', 'N/A'],
 ['PdCCNH', 'C2HNPd', 'N/A'],
 ['PdCCNH-', 'C2HNPd-', 'N/A'],
 ['HCSCN+', 'C2HNS+', 'N/A'],
 ['HNCCN+', 'C2HN2+', 'N/A'],
 ['NaCCH', 'C2HNa', 'N/A'],
 ['HCCO-', 'C2HO-', 'N/A'],
 ['PdCCH', 'C2HPd', 'N/A'],
 ['PdCCH-', 'C2HPd-', 'N/A'],
 ['PtCCH-', 'C2HPt-', 'N/A'],
 ['HCCSe', 'C2HSe', 'N/A'],
 ['YbCCH+', 'C2HYb+', 'N/A'],
 ['YbCCH', 'C2HYb', 'N/A'],
 ['HXeCC', 'C2HXe', 'N/A'],
 ['cyc-HC=CHAl', 'C2H2Al', 'N/A'],
 ['(C2H2)Al', 'C2H2Al', 'N/A'],
 ['Cl(H)AlCCH', 'C2H2AlCl', 'N/A'],
 ['cyc-HC=CHB', 'C2H2B', 'N/A'],
 ['cyc-HC=CBH', 'C2H2B', 'N/A'],
 ['HCCBH', 'C2H2B', 'N/A'],
 ['HBeCCH', 'C2H2Be', 'N/A'],
 ['t-CHClCHO', 'C2H2ClO', 'N/A'],
 ['c-CHClCHO', 'C2H2ClO', 'N/A'],
 ['HCrCCH', 'C2H2Cr', 'N/A'],
 ['cyc-C2H2Cr', 'C2H2Cr', 'N/A'],
 ['CH2=CF', 'C2H2F', 'N/A'],
 ['CH2CFO', 'C2H2FO', 'N/A'],
 ['(C2H2)Ga', 'C2H2Ga', 'N/A'],
 ['(C2H2)In', 'C2H2In', 'N/A'],
 ['HKrCCH', 'C2H2Kr', 'N/A'],
 ['HON=CHCNO', 'C2H2N2O2', 'N/A'],
 ['HON=CHNCO', 'C2H2N2O2', 'N/A'],
 ['cyc-H2COC:', 'C2H2O', 'N/A'],
 ['C2H2O2+', 'C2H2O2+', 'N/A'],
 ['cyc-C2H2Pd', 'C2H2Pd', 'N/A'],
 ['cyc-C2H2Pd2', 'C2H2Pd2', 'N/A'],
 ['PtCCH2', 'C2H2Pt', 'N/A'],
 ['HPtCCH', 'C2H2Pt', 'N/A'],
 ['cyc-C2H2Pt', 'C2H2Pt', 'N/A'],
 ['H2CCSe', 'C2H2Se', 'N/A'],
 ['HXeCCH', 'C2H2Xe', 'N/A'],
 ['HXeCCXeH', 'C2H2Xe2', 'N/A'],
 ['cyc-(CH)2BH', 'C2H3B', 'N/A'],
 ['H2BCCH', 'C2H3B', 'N/A'],
 ['HBCCH2', 'C2H3B', 'N/A'],
 ['CH2=CHBr+', 'C2H3Br+', 'N/A'],
 ['t,t-CH3C(O)OO', 'C2H3O3', 'N/A'],
 ['SiH2CCH', 'C2H3Si', 'N/A'],
 ['cyc-BHCHCH2', 'C2H4B', 'N/A'],
 ['H2BCCH2', 'C2H4B', 'N/A'],
 ['CH3CHO+', 'C2H4O+', 'N/A'],
 ['cyc-CHCHSiH2', 'C2H4Si', 'N/A'],
 ['cyc-CH2CH2Si', 'C2H4Si', 'N/A'],
 ['H2CCHSiH', 'C2H4Si', 'N/A'],
 ['H2CCSiH2', 'C2H4Si', 'N/A'],
 ['H3Si(cyc-CSiCH)', 'C2H4Si2', 'N/A'],
 ['HSiCCSiH3', 'C2H4Si2', 'N/A'],
 ['HCCSiSiH3', 'C2H4Si2', 'N/A'],
 ['H2Ti(C2H2)', 'C2H4Ti', 'N/A'],
 ['HTiC2H3', 'C2H4Ti', 'N/A'],
 ['H2BC2H3', 'C2H5B', 'N/A'],
 ['CH3B=CH2', 'C2H5B', 'N/A'],
 ['CaOC2H5', 'C2H5CaO', 'N/A'],
 ['CdC2H5', 'C2H5Cd', 'N/A'],
 ['C2H5IO2', 'C2H5IO2', 'N/A'],
 ['CH3CHOH+', 'C2H5O+', 'N/A'],
 ['CH3CH2O+', 'C2H5O+', 'N/A'],
 ['C2H5O-', 'C2H5O-', 'N/A'],
 ['C2H5O2-', 'C2H5O2-', 'N/A'],
 ['C2H5S+', 'C2H5S+', 'N/A'],
 ['ZnC2H5+', 'C2H5Zn+', 'N/A'],
 ['ZnC2H5', 'C2H5Zn', 'N/A'],
 ['CH3BNCH3', 'C2H6BN', 'N/A'],
 ['(CH3)2Ge=O', 'C2H6GeO', 'N/A'],
 ['(CH3)2N', 'C2H6N', 'N/A'],
 ['(CH3)2N-', 'C2H6N-', 'N/A'],
 ['CH3SiHOHCHO', 'C2H6O2Si', 'N/A'],
 ['C2H5ZnH', 'C2H6Zn', 'N/A'],
 ['C2H7+', 'C2H7+', 'N/A'],
 ['br-C2H7+', 'C2H7+', 'N/A'],
 ['H2BSC2H5', 'C2H7BS', 'N/A'],
 ['(CH3)2Si=NH', 'C2H7NSi', 'N/A'],
 ['CH3SiH2N=CH2', 'C2H7NSi', 'N/A'],
 ['(CH3)2GaH', 'C2H7Ga', 'N/A'],
 ['Hf(CO)2', 'C2HfO2', 'N/A'],
 ['OHfCCO', 'C2HfO2', 'N/A'],
 ['Hf(CO)2-', 'C2HfO2-', 'N/A'],
 ['In(CO)2', 'C2InO2', 'N/A'],
 ['Ir(CO)2+', 'C2IrO2+', 'N/A'],
 ['Ir(CO)2', 'C2IrO2', 'N/A'],
 ['Ir(CO)2-', 'C2IrO2-', 'N/A'],
 ['MnCC', 'C2Mn', 'N/A'],
 ['MnCC-', 'C2Mn-', 'N/A'],
 ['Mn(CO)2', 'C2MnO2', 'N/A'],
 ['Mn(CO)2-', 'C2MnO2-', 'N/A'],
 ['Mo(CO)2+', 'C2MoO2+', 'N/A'],
 ['Mo(CO)2', 'C2MoO2', 'N/A'],
 ['Mo(CO)2-', 'C2MoO2-', 'N/A'],
 ['CCN+', 'C2N+', 'N/A'],
 ['OCNNCO', 'C2N2O2', 'N/A'],
 ['Sn(CN)2', 'C2N2Sn', 'N/A'],
 ['Sn(CN)2-', 'C2N2Sn-', 'N/A'],
 ['NbCC', 'C2Nb', 'N/A'],
 ['NbCC-', 'C2Nb-', 'N/A'],
 ['Nb(CO)2', 'C2NbO2', 'N/A'],
 ['ONbCCO', 'C2NbO2', 'N/A'],
 ['Nb(CO)2-', 'C2NbO2-', 'N/A'],
 ['Nb3C2+', 'C2Nb3+', 'N/A'],
 ['Nb3C2', 'C2Nb3', 'N/A'],
 ['Ni(CO)2+', 'C2NiO2+', 'N/A'],
 ['Ni(CO)2', 'C2NiO2', 'N/A'],
 ['Ni(CO)2-', 'C2NiO2-', 'N/A'],
 ['OCCS', 'C2OS', 'N/A'],
 ['Os(CO)2', 'C2O2Os', 'N/A'],
 ['Os(CO)2-', 'C2O2Os-', 'N/A'],
 ['Pd(CO)2+', 'C2O2Pd+', 'N/A'],
 ['Pd(CO)2', 'C2O2Pd', 'N/A'],
 ['Pd(CO)2-', 'C2O2Pd-', 'N/A'],
 ['Pt(CO)2+', 'C2O2Pt+', 'N/A'],
 ['Pt(CO)2', 'C2O2Pt', 'N/A'],
 ['Pt(CO)2-', 'C2O2Pt-', 'N/A'],
 ['Re(CO)2', 'C2O2Re', 'N/A'],
 ['Re(CO)2-', 'C2O2Re-', 'N/A'],
 ['Rh(CO)2+', 'C2O2Rh+', 'N/A'],
 ['Rh(CO)2', 'C2O2Rh', 'N/A'],
 ['Rh(CO)2-', 'C2O2Rh-', 'N/A'],
 ['Ru(CO)2', 'C2O2Ru', 'N/A'],
 ['Ru(CO)2-', 'C2O2Ru-', 'N/A'],
 ['Sc(CO)2+', 'C2O2Sc+', 'N/A'],
 ['Sc(CO)2', 'C2O2Sc', 'N/A'],
 ['Sn(CO)2', 'C2O2Sn', 'N/A'],
 ['Ta(CO)2', 'C2O2Ta', 'N/A'],
 ['OTaCCO', 'C2O2Ta', 'N/A'],
 ['Ta(CO)2-', 'C2O2Ta-', 'N/A'],
 ['Th(CO)2', 'C2O2Th', 'N/A'],
 ['OThCCO', 'C2O2Th', 'N/A'],
 ['Th(CO)2-', 'C2O2Th-', 'N/A'],
 ['Ti(CO)2', 'C2O2Ti', 'N/A'],
 ['Ti(CO)2-', 'C2O2Ti-', 'N/A'],
 ['U(CO)2', 'C2O2U', 'N/A'],
 ['OUCCO', 'C2O2U', 'N/A'],
 ['U(CO)2-', 'C2O2U-', 'N/A'],
 ['V(CO)2', 'C2O2V', 'N/A'],
 ['V(CO)2-', 'C2O2V-', 'N/A'],
 ['W(CO)2', 'C2O2W', 'N/A'],
 ['W(CO)2-', 'C2O2W-', 'N/A'],
 ['Zr(CO)2', 'C2O2Zr', 'N/A'],
 ['OZrCCO', 'C2O2Zr', 'N/A'],
 ['Zr(CO)2-', 'C2O2Zr-', 'N/A'],
 ['C2O3-', 'C2O3-', 'N/A'],
 ['O2CCO2+', 'C2O4+', 'N/A'],
 ['O2CCO2-', 'C2O4-', 'N/A'],
 ['CCS', 'C2S', 'N/A'],
 ['CCS-', 'C2S-', 'N/A'],
 ['SCCS-', 'C2S2-', 'N/A'],
 ['S2CCS2+', 'C2S4+', 'N/A'],
 ['ScCC', 'C2Sc', 'N/A'],
 ['ScCC-', 'C2Sc-', 'N/A'],
 ['Si3C2', 'C2Si3', 'N/A'],
 ['TiCC', 'C2Ti', 'N/A'],
 ['TiCC-', 'C2Ti-', 'N/A'],
 ['VCC', 'C2V', 'N/A'],
 ['VCC-', 'C2V-', 'N/A'],
 ['XeC2', 'C2Xe', 'N/A'],
 ['Y3C2+', 'C2Y3+', 'N/A'],
 ['Y3C2', 'C2Y3', 'N/A'],
 ['BCCC', 'C3B', 'N/A'],
 ['cyc-CoC3', 'C3Co', 'N/A'],
 ['cyc-CoC3-', 'C3Co-', 'N/A'],
 ['cyc-CrC3', 'C3Cr', 'N/A'],
 ['cyc-CrC3-', 'C3Cr-', 'N/A'],
 ['Cr(CO)3', 'C3CrO3', 'N/A'],
 ['Cr(CO)3-', 'C3CrO3-', 'N/A'],
 ['cyc-FeC3-', 'C3Fe-', 'N/A'],
 ['GeCCCSi', 'C3GeSi', 'N/A'],
 ['GeCCCGe', 'C3Ge2', 'N/A'],
 ['HC3-', 'C3H-', 'N/A'],
 ['FeC=C=CH', 'C3HFe', 'N/A'],
 ['FeCCCH', 'C3HFe', 'N/A'],
 ['FeC=C=CH-', 'C3HFe-', 'N/A'],
 ['FeCCCH-', 'C3HFe-', 'N/A'],
 ['HNCCC', 'C3HN', 'N/A'],
 ['HCNCC', 'C3HN', 'N/A'],
 ['NCCH=C=O', 'C3HNO', 'N/A'],
 ['cyc-(HC=CHN=C=N)', 'C3H2N2', 'N/A'],
 ['(cyc-HC=CHN)CN', 'C3H2N2', 'N/A'],
 ['H2C=C=NCN', 'C3H2N2', 'N/A'],
 ['cyc-(C=NCHNCH)', 'C3H2N2', 'N/A'],
 ['HC-N=CHCN', 'C3H2N2', 'N/A'],
 ['cyc-(HC=NCH)CN', 'C3H2N2', 'N/A'],
 ['HNC=C=CHCN', 'C3H2N2', 'N/A'],
 ['HOCH=C=C:', 'C3H2O', 'N/A'],
 ['t-HCCCHOO', 'C3H2O2', 'N/A'],
 ['c-HCCCHOO', 'C3H2O2', 'N/A'],
 ['HCC(cyc-CHOO)', 'C3H2O2', 'N/A'],
 ['cyc-(HOC=COHC)=O', 'C3H2O3', 'N/A'],
 ['cyc-C3H3+', 'C3H3+', 'N/A'],
 ['CH3CCCa', 'C3H3Ca', 'N/A'],
 ['H2C=(cyc-CN=CH)', 'C3H3N', 'N/A'],
 ['CH3CCSr', 'C3H3Sr', 'N/A'],
 ['CH3CCH+', 'C3H4+', 'N/A'],
 ['H2CCHCH:', 'C3H4', 'N/A'],
 ['HFeCH=C=CH2', 'C3H4Fe', 'N/A'],
 ['HCCCH2FeH', 'C3H4Fe', 'N/A'],
 ['HFeCCCH3', 'C3H4Fe', 'N/A'],
 ['CH3FeCCH', 'C3H4Fe', 'N/A'],
 ['CH3C(=NO)CHO', 'C3H4NO2', 'N/A'],
 ['H3C(cyc-CSiCH)', 'C3H4Si', 'N/A'],
 ['cyc-CH2CHCHSi', 'C3H4Si', 'N/A'],
 ['H3CCHCSi', 'C3H4Si', 'N/A'],
 ['H2CCHCHSi', 'C3H4Si', 'N/A'],
 ['H3CCCSiH', 'C3H4Si', 'N/A'],
 ['H3CSiCCH', 'C3H4Si', 'N/A'],
 ['H2CCCHSiH', 'C3H4Si', 'N/A'],
 ['H2CSiHCCH', 'C3H4Si', 'N/A'],
 ['CH2CHCH2-', 'C3H5-', 'N/A'],
 ['t-1-C3H5Br+', 'C3H5Br+', 'N/A'],
 ['c-1-C3H5Br+', 'C3H5Br+', 'N/A'],
 ['2-C3H5Br+', 'C3H5Br+', 'N/A'],
 ['CH2COCH3', 'C3H5O', 'N/A'],
 ['CH3CHCHO', 'C3H5O', 'N/A'],
 ['C3H6+', 'C3H6+', 'N/A'],
 ['t-1-C3H7O', 'C3H7O', 'N/A'],
 ['(CH3)2CHO-', 'C3H7O-', 'N/A'],
 ['(CH3)2Ge=CH2', 'C3H8Ge', 'N/A'],
 ['cyc-MnC3', 'C3Mn', 'N/A'],
 ['cyc-MnC3-', 'C3Mn-', 'N/A'],
 ['Mo(CO)3-', 'C3MoO3-', 'N/A'],
 ['NCCCS', 'C3NS', 'N/A'],
 ['NCCCN+', 'C3N2+', 'N/A'],
 ['C(CN)(NC)', 'C3N2', 'N/A'],
 ['NC(cyc-C=NC:)', 'C3N2', 'N/A'],
 [':C=N(cyc-C=NC:)', 'C3N2', 'N/A'],
 ['C(NC)2', 'C3N2', 'N/A'],
 ['C(NCN)2', 'C3N4', 'N/A'],
 ['(N)3(cyc-C3N3)', 'C3N6', 'N/A'],
 ['(N)2(cyc-C3N3)N3', 'C3N8', 'N/A'],
 ['(N3)2(cyc-C3N3)N', 'C3N10', 'N/A'],
 ['cyc-NbC3', 'C3Nb', 'N/A'],
 ['cyc-NbC3-', 'C3Nb-', 'N/A'],
 ['cyc-NiC3', 'C3Ni', 'N/A'],
 ['cyc-NiC3-', 'C3Ni-', 'N/A'],
 ['W(CO)3', 'C3O3W', 'N/A'],
 ['W(CO)3-', 'C3O3W-', 'N/A'],
 ['cyc-ScC3', 'C3Sc', 'N/A'],
 ['cyc-ScC3-', 'C3Sc-', 'N/A'],
 ['SiC3', 'C3Si', 'N/A'],
 ['SiC3-', 'C3Si-', 'N/A'],
 ['SiCCCSi-', 'C3Si2-', 'N/A'],
 ['cyc-TiC3', 'C3Ti', 'N/A'],
 ['cyc-TiC3-', 'C3Ti-', 'N/A'],
 ['cyc-VC3', 'C3V', 'N/A'],
 ['cyc-VC3-', 'C3V-', 'N/A'],
 ['C3Xe', 'C3Xe', 'N/A'],
 ['F2C=C=CFCF:', 'C4F4', 'N/A'],
 ['F2C=(cyc-C3F2)', 'C4F4', 'N/A'],
 ['FeC4-', 'C4Fe-', 'N/A'],
 ['C4H-', 'C4H-', 'N/A'],
 ['FeCCCCH-', 'C4HFe-', 'N/A'],
 ['HCCCCS', 'C4HS', 'N/A'],
 ['F2C=(cyc-C3H2)', 'C4H2F2', 'N/A'],
 ['F2C=CHCCH', 'C4H2F2', 'N/A'],
 ['F2C=C=C=CH2', 'C4H2F2', 'N/A'],
 ['HKrC4H', 'C4H2Kr', 'N/A'],
 ['cyc-(N=CHN=CHC)=CO', 'C4H2N2O', 'N/A'],
 ['HSiCCCCH', 'C4H2Si', 'N/A'],
 ['Si(CCH)2', 'C4H2Si', 'N/A'],
 ['HXeC4H', 'C4H2Xe', 'N/A'],
 ['H2C=C=CHCH:', 'C4H4', 'N/A'],
 ['C2H3CH=C:-', 'C4H4-', 'N/A'],
 ['Cd(C4H4N)', 'C4H4CdN', 'N/A'],
 ['Mg(C4H4N)', 'C4H4MgN', 'N/A'],
 ['Zn(C4H4N)', 'C4H4NZn', 'N/A'],
 ['H2CCHC(CH3):', 'C4H6', 'N/A'],
 ['C(CH2)3', 'C4H6', 'N/A'],
 ['C(CH2)3-', 'C4H6-', 'N/A'],
 ['cyc-C4H4GeH2', 'C4H6Ge', 'N/A'],
 ['cyc-C4H6Ge:', 'C4H6Ge', 'N/A'],
 ['cyc-C4H5GeH (1,3)', 'C4H6Ge', 'N/A'],
 ['cyc-C4H5GeH (1,4)', 'C4H6Ge', 'N/A'],
 ['CH3CHCOCH3', 'C4H7O', 'N/A'],
 ['(CH3)2CCHO', 'C4H7O', 'N/A'],
 ['t-CH3CH=CHCH3+', 'C4H8+', 'N/A'],
 ['c-CH3CH=CHCH3+', 'C4H8+', 'N/A'],
 ['g1t2-1-C4H9O', 'C4H9O', 'N/A'],
 ['t1t2-1-C4H9O', 'C4H9O', 'N/A'],
 ['t1g2-1-C4H9O', 'C4H9O', 'N/A'],
 ['2-C4H9O (I)', 'C4H9O', 'N/A'],
 ['2-C4H9O (II)', 'C4H9O', 'N/A'],
 ['(CH3)3CO', 'C4H9O', 'N/A'],
 ['(CH3)3CO-', 'C4H9O-', 'N/A'],
 ['t-C4H9O2-', 'C4H9O2-', 'N/A'],
 ['CCCNCN', 'C4N2', 'N/A'],
 ['C4O-', 'C4O-', 'N/A'],
 ['C4S-', 'C4S-', 'N/A'],
 ['C4Si', 'C4Si', 'N/A'],
 ['SiC4Si', 'C4Si2', 'N/A'],
 ['SiC4Si-', 'C4Si2-', 'N/A'],
 ['TiC4', 'C4Ti', 'N/A'],
 ['TiC4-', 'C4Ti-', 'N/A'],
 ['cyc-C5Br4O-1-O', 'C5Br4O2', 'N/A'],
 ['C5Cl+', 'C5Cl+', 'N/A'],
 ['C5Cl', 'C5Cl', 'N/A'],
 ['C5H', 'C5H', 'N/A'],
 ['3,5-cyc-C5H3N', 'C5H3N', 'N/A'],
 ['MgC5H5', 'C5H5Mg', 'N/A'],
 ['ZnC5H5', 'C5H5Zn', 'N/A'],
 ['(cyc-C5H4N)NH2+', 'C5H6N2+', 'N/A'],
 ['(CH3)2CCOCH3', 'C5H9O', 'N/A'],
 ['C5N', 'C5N', 'N/A'],
 ['C5N-', 'C5N-', 'N/A'],
 ['C5N2', 'C5N2', 'N/A'],
 ['C5N3+', 'C5N3+', 'N/A'],
 ['C5O', 'C5O', 'N/A'],
 ['C5S', 'C5S', 'N/A'],
 ['TiC5', 'C5Ti', 'N/A'],
 ['TiC5-', 'C5Ti-', 'N/A'],
 ['C5Xe', 'C5Xe', 'N/A'],
 ['C6+', 'C6+', 'N/A'],
 ['cyc-C6+', 'C6+', 'N/A'],
 ['cyc-C6', 'C6', 'N/A'],
 ['C6Cl+', 'C6Cl+', 'N/A'],
 ['C6Cl', 'C6Cl', 'N/A'],
 ['o-C6F4', 'C6F4', 'N/A'],
 ['m-C6F4', 'C6F4', 'N/A'],
 ['p-C6F4', 'C6F4', 'N/A'],
 ['FCCCF=CFCCF', 'C6F4', 'N/A'],
 ['m-C6F4I', 'C6F4I', 'N/A'],
 ['p-C6F4I', 'C6F4I', 'N/A'],
 ['bicyc-C6F5N', 'C6F5N', 'N/A'],
 ['C6H-', 'C6H-', 'N/A'],
 ['HC6N', 'C6HN', 'N/A'],
 ['HC6S', 'C6HS', 'N/A'],
 ['O=C6H2=O', 'C6H2O2', 'N/A'],
 ['O=C6H2=O-', 'C6H2O2-', 'N/A'],
 ['3,5-C6H3F', 'C6H3F', 'N/A'],
 ['bicyc-C6H3F2N', 'C6H3F2N', 'N/A'],
 ['HC4CH=CH2+', 'C6H4+', 'N/A'],
 ['p-C6H4', 'C6H4', 'N/A'],
 ['m-C6H4-', 'C6H4-', 'N/A'],
 ['p-C6H4-', 'C6H4-', 'N/A'],
 ['C6H5Br+', 'C6H5Br+', 'N/A'],
 ['C6H5I+', 'C6H5I+', 'N/A'],
 ['3-CH(cyc-C5H4N)', 'C6H5N', 'N/A'],
 ['C6H5NN+', 'C6H5N2+', 'N/A'],
 ['p-C6H4ClNH2+', 'C6H6ClN+', 'N/A'],
 ['o-C6H4FNH2+', 'C6H6FN+', 'N/A'],
 ['p-C6H4FNH2+', 'C6H6FN+', 'N/A'],
 ['o-C6H4(OH)2+', 'C6H6O2+', 'N/A'],
 ['m-C6H4(OH)2+ (Cs)', 'C6H6O2+', 'N/A'],
 ['m-C6H4(OH)2+ (C2v)', 'C6H6O2+', 'N/A'],
 ['p-C6H4(OH)2+ (C2v)', 'C6H6O2+', 'N/A'],
 ['CaC5H4CH3', 'C6H7Ca', 'N/A'],
 ['CdC5H4CH3', 'C6H7Cd', 'N/A'],
 ['MgC5H4CH3', 'C6H7Mg', 'N/A'],
 ['ZnC5H4CH3', 'C6H7Zn', 'N/A'],
 ['(CH3)3CCH=C:', 'C6H10', 'N/A'],
 ['(CH3)3CCH=C-', 'C6H10-', 'N/A'],
 ['CN(CC)2CN', 'C6N2', 'N/A'],
 ['C6N3+', 'C6N3+', 'N/A'],
 ['C6N4+', 'C6N4+', 'N/A'],
 ['C6N4-', 'C6N4-', 'N/A'],
 ['C6S', 'C6S', 'N/A'],
 ['C6S-', 'C6S-', 'N/A'],
 ['1,2-C6F4>CO', 'C7F4O', 'N/A'],
 ['GeC7', 'C7Ge', 'N/A'],
 ['C7H', 'C7H', 'N/A'],
 ['C6F5CH2', 'C7H2F5', 'N/A'],
 ['(cyc-H2CC=C)C4H', 'C7H3', 'N/A'],
 ['(cyc-C5H4)CCO', 'C7H4O', 'N/A'],
 ['C6H5CCl2', 'C7H5Cl2', 'N/A'],
 ['(2,6-F2C6H3)CH2', 'C7H5F2', 'N/A'],
 ['C6H5CO+', 'C7H5O+', 'N/A'],
 ['3,5-C6H3CH3', 'C7H6', 'N/A'],
 ['C6H5CHBr', 'C7H6Br', 'N/A'],
 ['(2-BrC6H4)CH2', 'C7H6Br', 'N/A'],
 ['(3-BrC6H4)CH2', 'C7H6Br', 'N/A'],
 ['(4-BrC6H4)CH2', 'C7H6Br', 'N/A'],
 ['(2-BrC6H4)CH2-', 'C7H6Br-', 'N/A'],
 ['(3-BrC6H4)CH2-', 'C7H6Br-', 'N/A'],
 ['(4-BrC6H4)CH2-', 'C7H6Br-', 'N/A'],
 ['C6H5CHCl', 'C7H6Cl', 'N/A'],
 ['(2-ClC6H4)CH2', 'C7H6Cl', 'N/A'],
 ['(3-ClC6H4)CH2', 'C7H6Cl', 'N/A'],
 ['(2-ClC6H4)CH2-', 'C7H6Cl-', 'N/A'],
 ...]

Scratch work


In [3]:
DataPaths().raw()


Out[3]:
PosixPath('/home/topolo/PropD/Propulsion/T1000/data/raw')

In [4]:
list(DataPaths().raw().glob('**/*'))


Out[4]:
[PosixPath('/home/topolo/PropD/Propulsion/T1000/data/raw/species.zip'),
 PosixPath('/home/topolo/PropD/Propulsion/T1000/data/raw/species.txt')]

In [9]:
species_txt_path = \
    next(path for path in list(DataPaths().raw().glob('**/*')) if "species" in str(path) and ".txt" in str(path))

In [16]:
f = open(species_txt_path, 'r', newline='')
csv_reader = csv.reader(f, delimiter="\t")

In [17]:
csv_as_list = list(csv_reader)
f.close()

In [22]:
for row in csv_as_list:
    if len(row) != 3:
        print(len(row))

In [3]:
species_list_columns = species_list.ScrapeWebpage.species_list_columns()

In [4]:
species_list_columns


Out[4]:
['Species name', 'Species formula', 'CAS registry number (if known)']

In [5]:
ready_data = species_list.ReadAndClean.to_database_ready_data(species_list_columns)

In [7]:
ready_data[:5]


Out[7]:
[OrderedDict([('Species name', 'Electron'),
              ('Species formula', 'e-'),
              ('CAS registry number (if known)', None)]),
 OrderedDict([('Species name', 'Iron(2) oxide anion'),
              ('Species formula', 'FeO-'),
              ('CAS registry number (if known)', None)]),
 OrderedDict([('Species name', 'AsF3..Cl anion'),
              ('Species formula', 'AsClF3-'),
              ('CAS registry number (if known)', None)]),
 OrderedDict([('Species name', 'AgH2-'),
              ('Species formula', 'H2Ag-'),
              ('CAS registry number (if known)', None)]),
 OrderedDict([('Species name', 'HAg(H2)'),
              ('Species formula', 'H3Ag'),
              ('CAS registry number (if known)', None)])]

Scratchwork


In [3]:
NISTChemistryWebbookPaths.species_list()


Out[3]:
'https://webbook.nist.gov/chemistry/download/'

In [4]:
page = requests.get(NISTChemistryWebbookPaths.species_list())

In [5]:
# Use Python's built-in html.parser
soup = BeautifulSoup(page.text, 'html.parser')

In [13]:
soup.find(id="main").find('ul').find_all('li')[0].text


Out[13]:
'Species name'

In [ ]: