return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Recently added molecules

(CH3)2NH2+ (CH3)3NH+ aan Acetone enol acetoneH+ AlC
AlGa AlP Ar2 Ar2+ AsCl AsCl3
AsF3H+ AsS AsSe B4H10 BAl BeB
BeC BeCO3 BeMg BeO2H2 BF2 BGa
BH3CO bibenzyl BP BSi bua C10H22
C2H2ClF C2H4OH+ C2H5NHC2H5 C2H6N+ C3H5OH C3H6S3
C3H7+ c3h7+ C3O C4H10O+ C4H9SH C5H6N+
C60 C6H12O C6H5NO C6H6+ C6H7+ C9H20
CaBr CaC CaS CBr2 CBr2Cl2 CBr3Cl
CF2CCl2 CF3CHF2 CF3COO- CF3PH2 CFBr3 CFCl
CFClCClF CFClCFCl CH2BH CH2BOH CH2CH2Cl CH2CHSH
CH2ClCH2OH CH2ClCH2OH2+ CH2FBr CH2FCH2Cl CH2NOH CH3BH2
CH3BO CH3CHOH CH3CHOH+ CH3COCCH CH3COCH2 CH3NH2+
CH3NH3 CH3NHN2+ CH3NO CH3O+ CH3PHCH3 CH3SH+
CH3SH2+ CH3SO2NH2 CH4- CH5N2O+ CHCl2 CHClCH3
CHFCHCle CHFClBr CHFClCHClF CHFClCHFCl Cl2H+ ClCO
ClCOClCO ClO2F ClOF ClOF3 ClONO ClSO
CNF CNOH3 Co CO3 COH+ Cr
CrH CrH+ CSe2 CuF2 cyanuric acid dcb12
dimethylselenide ethylamine, protonated F2CCCF2 F2H+ FClO FCO
FCO+ FNO2 FNS FONO formic acid dimer FSN
furan, 2-chloro Furan, 3-chloro Ga2H6 GaAs GaCl+ GaF+
GaH+ GeF+ GeO+ GeS H2Ar H2Br+
H2CC- H2CNCH H2COO H2COO H2CS- H2CS+
H2CSH+ H2NO H2S2+ H2SO3 H3Se+ HBNH
HCCBr HCCN HCCNH2 HFCO+ HN(C2H5)2 HNCNH2+
HNCS HNNO+ HOSH HSCN I2+ ICN
INO KCN KO KO+ KOH Li2CO3
Li2S Li3 Li3+ Li3N LiCN LiNe+
LiS LiS+ methyl phosphine, protonated methylcyclopropane MgCO3 MgSO4
Mn N2H2+ N2H4+ N2H5+ N3+ NaAl
NaK+ NaS NBr3 NCNH3+ NF3H+ NH2CCNH2
NH2CH2OH NH2COOH NH2COOH2+ NH2NO2 NH2SH NH3-
NH3BF3 NH3COOH+ NH3S Ni n-methylamine, protonated n-methylformamide
NNOH+ NOH NOH+ NSe O3H+ OPCl
P(CH3)3 PF3CH2 pf5 barrier PF6 PF6- PH4+
prf1 prf2 proline propellane PSe pyrrole, alpha-protonated
pyrrole, beta-protonated pyrrole, protonated S2N2 S3+ Sc Sc+
ScF ScF3 ScH ScH+ ScH3 ScO
SeCl SeF SeF6 SeO2+ SF5+ Si(CH3)2Cl2
SiBr SiBr4 SiF2+ SiF3 SiF3+ SiF5-
SiH3Br SiS2 SO2H+ tetracene TiCl TiF4
TiH TiN TiO Triphenylmethane urea, protonated V
V+ VO Xe z-3-hexene z-N2H2 ZnCN
ZnH+ ZnNC