National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 AlP Ar2 AsCl3 B4H10
BAl BeB BeC BeCO3 BeMg BH3CO
C4H10O+ C5H6N+ C60 C9H20 CH2BH CH2BOH
CH2FCH2Cl CH2NOH CH3BO CH3CHOH CH3CHOH+ CH3NH2+
CH3NH3 CH3NO CH3O+ CHCl2 ClCO ClONO
CNOH3 CO3 CSe2 CuF2 cyanuric acid ethylamine, protonated
FCO FCO+ furan, 2-chloro Furan, 3-chloro Ga2H6 GaAs
GaH+ GeS H2Br+ H2NO H2SO3 H3Se+
HCCN HFCO+ I2+ KO KO+ Li2S
Li3 Li3+ Li3N LiCN LiS LiS+
methyl phosphine, protonated methylcyclopropane MgCO3 N2H4+ N3+ NaS
NBr3 NCNH3+ NH2COOH NH2COOH2+ NH3- NH3COOH+
n-methylamine, protonated PF6- S3+ Sc Sc+ ScF
ScF3 ScH ScH+ ScH3 ScO SeF
SeF6 SiF2+ SiF3 SiF3+ SiS2 TiCl
TiF4 TiH TiN TiO urea, protonated V
VO z-3-hexene z-N2H2