National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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I.B.4.

Recently added molecules

(CH3)2NH2+ AlC AlGa AlP Ar2 Ar2+
AsCl AsCl3 AsS B4H10 BAl BeB
BeC BeCO3 BeMg BGa BH3CO bibenzyl
BP C10H22 C2H5NHC2H5 C3H6S3 C3H7+ C4H10O+
C5H6N+ C60 C9H20 CF2CCl2 CF3CHF2 CF3COO-
CF3PH2 CFBr3 CFClCClF CFClCFCl CH2BH CH2BOH
CH2ClCH2OH CH2ClCH2OH2+ CH2FBr CH2FCH2Cl CH2NOH CH3BH2
CH3BO CH3CHOH CH3CHOH+ CH3COCH2 CH3NH2+ CH3NH3
CH3NHN2+ CH3NO CH3O+ CH3SH+ CH4- CH5N2O+
CHCl2 CHFClBr CHFClCHClF CHFClCHFCl ClCO ClCOClCO
ClO2F ClOF ClOF3 ClONO CNOH3 Co
CO3 COH+ Cr CSe2 CuF2 cyanuric acid
dcb12 dimethylselenide ethylamine, protonated FClO FCO FCO+
FNO2 FONO formic acid dimer furan, 2-chloro Furan, 3-chloro Ga2H6
GaAs GaCl+ GaF+ GaH+ GeF+ GeO+
GeS H2Ar H2Br+ H2COO H2CSH+ H2NO
H2S2+ H2SO3 H3Se+ HCCN HFCO+ HN(C2H5)2
HNCNH2+ HNNO+ I2+ KCN KO KO+
Li2CO3 Li2S Li3 Li3+ Li3N LiCN
LiS LiS+ methyl phosphine, protonated methylcyclopropane MgCO3 MgSO4
Mn N2H4+ N2H5+ N3+ NaAl NaK+
NaS NBr3 NCNH3+ NF3H+ NH2CCNH2 NH2COOH
NH2COOH2+ NH2NO2 NH3- NH3BF3 NH3COOH+ Ni
n-methylamine, protonated n-methylformamide NNOH+ NOH NOH+ NSe
O3H+ P(CH3)3 PF3CH2 pf5 barrier PF6 PF6-
PH4+ proline PSe pyrrole, alpha-protonated pyrrole, protonated S3+
Sc Sc+ ScF ScF3 ScH ScH+
ScH3 ScO SeCl SeF SeF6 SeO2+
SF5+ SiBr4 SiF2+ SiF3 SiF3+ SiH3Br
SiS2 SO2H+ TiCl TiF4 TiH TiN
TiO Triphenylmethane urea, protonated V V+ VO
z-3-hexene z-N2H2