return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Recently added molecules

2-fluorobutane 2fpro 2HPyran AlBr3 AlCl AlCN
AlI AsH4+ B2O3 B5H9 BCl3+ BClF2
bcp bebr2 Br3- BrO+ BrO3- BrOO
bullvalene C13H10 C2Br4 C2ClF3 C2FCl3 C2H2Br4
C2H2N2S C2H3I C2H5I C3H2O3 C4F2 C4H4
C4H9F C4O4-- C5H5N C6H4Cl2 CaBr2 CBr2ClF
CBr3I CBrCl2F CCl2I2 CCl3CHCl2 CCl3I CF2Cl
CF2I2 CF2O+ CF3CCl3 CFCl2 CFClBrI CH(CN)3
CH2BrCH2Cl CH2BrI CH2Cl CH2ClCCl3 CH2COH+ ch2cs
CH2F+ CH2FCH2CH2F CH2FCH2OH CH2FCHO ch2fi CH2FOH
CH2I2 CH2NH+ CH3C(OH)=NH CH3CHO+ CH3CSNH2 CH3F+
CH3MgBr CH3NCO CHBr2 CHBr2F chcl2+ CHCl2CCH
CHCl2CH2CH3 CHCl2CHCl2 CHClCCHCl CHF2+ CHF2CH2F CHF2I
CHFCl CHFCl+ CHFClI CHNH2 CHNH2+ CHSNH2
CI4 ClFH+ ClO3 CNN COH CS3--
dae FBO FOO+ furanone GaBr GeCl+
GeH3Cl GeSe H2COCH2+ H2CS3 H2CSe H2I+
H2NN H2OO H2Se2 HCCCHO HCNCH2+ HCNN
HCP+ hexatetraene HI+ HN=C=C(CN)2 HN3+ HNC+
HNCCNH HOI HSCH2SH HSiBr HSiCl HSiF
HSO+ I3- if3 IF7 IO K2O2
KI Li2O2 LiAl LiI LiNH2 LiO2
LiSe N2H3+ N3P3 Na2O2 Na2S NaO2
NH2BHNH2 NH2CH2NH3+ NH2CHOH+ NH2Cl NH2CNH+ NH2NN+
NH2OH+ NH2OH2+ NH3BCl3 NH3CN+ NH3OH+ NH4
NH4Cl NHCl2 NHF2 NI3 NSO O2--
Octanol OHCH2CN PF2+ PH4 PI3 prismane
quadricyclane S4 Sb SbCl SbCl5 SbF
SbF3 SbH SbH3 SbN SBr SBr+
SBr2 SCl4 SCSe SCTe SeBr SeBr2
SeCl2 SeF2 Si2H4 SiBr+ SiC2 SiGe
SiH2D2 SiH2F2 SiH3I SiH3OH SiH5+ SiHF3
SiI4 SiSe SiSe+ Sn Sn+ SnH4
SO3-- SOH SOH+ SSCl2 Te+ Te2
TeH TeO TeO3 tvm XeF2