National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 20August 2019
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+ (CH3)3NH+ 234fdfsw 2HPyran aan Acetone enol
acetoneH+ AlC AlCl AlGa AlP Ar2
Ar2+ AsCl AsCl3 AsF3H+ AsS AsSe
B12H12-- B4H10 B5H9 BAl bcp BeB
BeC BeCO3 BeMg benzvalene BeO2H2 BF2
BGa BH2NH2 BH3CO BH3PH3 bibenzyl BP
BSi bua C10H22 C13H10 C2H2- C2H2Br2
C2H2Br4 C2H2ClF C2H4_3 C2H4OH+ C2H5NHC2H5 C2H6N+
C3H5OH C3H6S3 C3H7+ c3h7+ C3O C4H10O+
C4H9SH C5H4 C5H6N+ C60 C6H12O C6H4Cl2
C6H5NO C6H6+ C6H7+ C9H20 CaBr CaC
CaS CBr2 CBr2Cl2 CBr2ClF CBr3Cl CBrCl2F
CF2CCl2 CF3CHF2 CF3COO- CF3PH2 CFBr3 CFCl
CFClCClF CFClCFCl CH2BH CH2BOH CH2CH2Cl CH2CHSH
CH2ClCCCl CH2ClCH2OH CH2ClCH2OH2+ CH2COH+ CH2FBr CH2FCH2Cl
CH2NOH CH3BH2 CH3BO CH3C(OH)=NH CH3CHO+ CH3CHOH
CH3CHOH+ CH3Cl+ CH3ClH+ CH3COCCH CH3COCH2 CH3CSNH2
CH3NCO CH3NH2+ CH3NH3 CH3NHN2+ CH3NO CH3O+
CH3PHCH3 CH3SCH3+ CH3SH+ CH3SH2+ CH3SO2NH2 CH3SSH
CH4- CH5N2O+ CH7N3 CHBr2F CHBrCHBre CHBrCHBrz
CHCl2 CHCl2CCH CHClCCHCl CHClCH3 CHF2CH2F CHFCHCle
CHFClBr CHFClCHClF CHFClCHFCl CHNCH2 CHNHCH CHOOCHO
CHSNH2 Cl2H+ ClCO ClCOClCO ClFH+ ClO2-
ClO2F ClOF ClOF3 ClONO ClSO CNF
CNOH3 Co CO3 COH COH+ Cr
CrH CrH+ CSe2 CuF2 cyanuric acid dcb12
Dewar dimethylselenide ethylamine, protonated F2CCCF2 F2H+ FClH+
FClO FCO FCO+ FNO2 FNS FONO
formic acid dimer FSN furan, 2-chloro Furan, 3-chloro furazan Ga2H6
GaAs GaCl+ GaF+ GaH+ GeF+ GeO+
GeS H2Ar H2Br+ H2CC- H2CCNH H2CNCH
H2COCH2+ H2COO H2COO H2CS- H2CS+ H2CSH+
H2I+ H2NO H2S2+ H2SO3 H3Se+ H5O2+
HBBH HBNH HCCBr HCCN HCCNH2 He_3
hexatetraene HFCO+ HN(C2H5)2 HNC+ HNCNH2+ HNCS
HNNO HNNO+ HOSH HSCH2SH HSCN HSO+
I2+ ICN INO KCN KO KO+
KOH Kr+ KrH+ Li2CO3 Li2S Li3
Li3+ Li3N LiCN LiNe+ LiO2 LiP
LiS LiS+ methyl phosphine, protonated methylcyclopropane MgCO3 MgN
MgSO4 Mn N2H2+ N2H4+ N2H5+ N2H7+
N3+ N3P3 NaAl NaK+ NaS NBr3
NCNH3+ NF3H+ NH2CCNH2 NH2CH2OH NH2CNH+ NH2COOH
NH2COOH2+ NH2NO2 NH2OH+ NH2OH2+ NH2SH NH3-
NH3BF3 NH3CN+ NH3COOH+ NH3OH+ NH3S NH4Cl
NHCl2 NHF2 Ni n-methylamine, protonated n-methylformamide NNOH+
NOH NOH+ norbornene NSe O3H+ OHCH2CN
OPCl oxepane P(CH3)3 PBr pentadienal PF3CH2
pf5 barrier PF6 PF6- PH4 PH4+ prf1
prf2 proline propellane PSe pyrrole, alpha-protonated pyrrole, beta-protonated
pyrrole, protonated quadricyclane S_1 S2N2 S3+ S4N4
Sc Sc+ ScF ScF3 ScH ScH+
ScH3 ScO SCSe SeCl SeF SeF6
SeO2+ SF5+ SFCl Si(CH3)2Cl2 Si3H8 SiBr
SiBr+ SiBr4 SiF2+ SiF3 SiF3+ SiF5-
SiGe SiGe SiH2D2 SiH3Br SiH3NH2 SiS2
SiSe SO2H+ SOH+ tetracene thiazole TiCl
TiF4 TiH TiN TiO Triphenylmethane urea, protonated
V V+ VO Xe z-3-hexene z-N2H2
ZnCN ZnH+ ZnNC