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.1.b.3.

List of Diatomics

  H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cu Zn Ga Ge As Se Br I
H H2
H2+
H2-
HD
D2
HeH
HeH+
LiH
LiH+
LiH-
BeH
BeH+
BeH-
BH
BH+
BH-
CH
CH+
CH-
NH
NH+
NH-
OH
OH+
OH-
DO
HF
HF+
HF-
DF
NeH
NeH+
NaH
NaH+
NaH-
MgH
MgH+
MgH-
AlH
AlH+
AlH-
SiH
SiH+
SiH-
PH
PH+
PH-
HS
HS+
HS-
DS
HCl
HCl+
HCl-
DCl
ArH+ KH
KH+
CaH
CaH+
ScH
ScH+
TiH   CuH ZnH GaH
GaH+
GeH
GeH+
AsH
AsH+
HSe
HSe+
HSe-
HBr
HBr+
HBr-
HI
He HeH
HeH+
He2+                                                          
Li LiH
LiH+
LiH-
  Li2
Li2+
Li2-
LiBe LiB LiC LiN
LiN+
LiO
LiO+
LiO-
LiF
LiF+
LiF-
  NaLi
NaLi+
NaLi-
LiMg       LiS
LiS+
LiCl
LiCl+
LiCl-
  LiK                     LiBr
LiBr+
LiBr-
 
Be BeH
BeH+
BeH-
  LiBe Be2
Be2+
Be2-
BeB BeC BeN
BeN+
BeN-
BeO
BeO+
BeO-
BeF
BeF+
BeF-
  NaBe BeMg       BeS
BeS+
BeS-
BeCl
BeCl+
BeCl-
                           
B BH
BH+
BH-
  LiB BeB B2
B2+
B2-
BC
BC+
BC-
BN
BN+
BN-
BO
BO+
BO-
BF
BF+
BF-
      BAl   BP BS
BS+
BS-
BCl
BCl+
BCl-
                BGa       BBr  
C CH
CH+
CH-
  LiC BeC BC
BC+
BC-
C2
C2+
C2-
CN
CN+
CN-
CO
CO+
CO-
CF
CF+
CF-
      AlC SiC
SiC+
SiC-
CP
CP+
CP-
CS
CS+
CS-
CCl
CCl+
CCl-
                  GeC   CSe
CSe+
CSe-
   
N NH
NH+
NH-
  LiN
LiN+
BeN
BeN+
BeN-
BN
BN+
BN-
CN
CN+
CN-
N2
N2+
N2-
NO
NO+
NO-
NF
NF+
NF-
      AlN
AlN+
AlN-
SiN
SiN+
SiN-
PN
PN+
PN-
NS
NS+
NS-
NCl
NCl+
NCl-
        TiN       GaN   AsN NSe NBr  
O OH
OH+
OH-
DO
  LiO
LiO+
LiO-
BeO
BeO+
BeO-
BO
BO+
BO-
CO
CO+
CO-
NO
NO+
NO-
O2
O2+
O2-
FO
FO+
FO-
  NaO
NaO+
NaO-
MgO
MgO+
MgO-
AlO
AlO+
AlO-
SiO
SiO+
SiO-
PO
PO+
PO-
SO
SO+
SO-
ClO
ClO+
ClO-
  KO
KO+
CaO ScO TiO VO CuO ZnO GaO GeO
GeO+
AsO SeO
SeO+
SeO-
BrO
BrO-
 
F HF
HF+
HF-
DF
  LiF
LiF+
LiF-
BeF
BeF+
BeF-
BF
BF+
BF-
CF
CF+
CF-
NF
NF+
NF-
FO
FO+
FO-
F2
F2+
F2-
  NaF
NaF+
NaF-
MgF
MgF+
MgF-
AlF
AlF+
AlF-
SiF
SiF+
SiF-
PF
PF+
PF-
SF
SF+
SF-
ClF
ClF+
ClF-
  KF CaF ScF     CuF ZnF
ZnF+
ZnF-
GaF
GaF+
GeF
GeF+
AsF SeF BrF
BrF+
BrF-
IF
Ne NeH
NeH+
                Ne2
Ne2+
                                         
Na NaH
NaH+
NaH-
  NaLi
NaLi+
NaLi-
NaBe       NaO
NaO+
NaO-
NaF
NaF+
NaF-
  Na2
Na2+
Na2-
NaMg NaAl     NaS NaCl
NaCl+
NaCl-
  NaK
NaK+
                    NaBr
NaBr+
NaBr-
 
Mg MgH
MgH+
MgH-
  LiMg BeMg       MgO
MgO+
MgO-
MgF
MgF+
MgF-
  NaMg Mg2
Mg2+
Mg2-
      MgS
MgS+
MgS-
MgCl
MgCl+
MgCl-
                           
Al AlH
AlH+
AlH-
      BAl AlC AlN
AlN+
AlN-
AlO
AlO+
AlO-
AlF
AlF+
AlF-
  NaAl   Al2
Al2+
Al2-
  AlP AlS
AlS+
AlS-
AlCl
AlCl+
AlCl-
                AlGa          
Si SiH
SiH+
SiH-
        SiC
SiC+
SiC-
SiN
SiN+
SiN-
SiO
SiO+
SiO-
SiF
SiF+
SiF-
        Si2
Si2+
Si2-
SiP
SiP+
SiP-
SiS
SiS+
SiS-
SiCl
SiCl+
SiCl-
                           
P PH
PH+
PH-
      BP CP
CP+
CP-
PN
PN+
PN-
PO
PO+
PO-
PF
PF+
PF-
      AlP SiP
SiP+
SiP-
P2
P2+
P2-
PS
PS+
PS-
PCl
PCl+
PCl-
                GaP   AsP PSe    
S HS
HS+
HS-
DS
  LiS
LiS+
BeS
BeS+
BeS-
BS
BS+
BS-
CS
CS+
CS-
NS
NS+
NS-
SO
SO+
SO-
SF
SF+
SF-
  NaS MgS
MgS+
MgS-
AlS
AlS+
AlS-
SiS
SiS+
SiS-
PS
PS+
PS-
S2
S2+
S2-
SCl
SCl+
SCl-
              ZnS   GeS AsS SeS
SeS+
SeS-
   
Cl HCl
HCl+
HCl-
DCl
  LiCl
LiCl+
LiCl-
BeCl
BeCl+
BeCl-
BCl
BCl+
BCl-
CCl
CCl+
CCl-
NCl
NCl+
NCl-
ClO
ClO+
ClO-
ClF
ClF+
ClF-
  NaCl
NaCl+
NaCl-
MgCl
MgCl+
MgCl-
AlCl
AlCl+
AlCl-
SiCl
SiCl+
SiCl-
PCl
PCl+
PCl-
SCl
SCl+
SCl-
Cl2
Cl2+
Cl2-
  KCl CaCl   TiCl   CuCl ZnCl GaCl
GaCl+
GeCl AsCl SeCl BrCl
BrCl+
BrCl-
ICl
Ar ArH+                                 Ar2
Ar2+
                         
K KH
KH+
  LiK         KO
KO+
KF   NaK
NaK+
          KCl   K2                     KBr  
Ca CaH
CaH+
            CaO CaF               CaCl     Ca2                      
Sc ScH
ScH+
            ScO ScF                                            
Ti TiH           TiN TiO                 TiCl                            
V               VO                                              
Cu CuH             CuO CuF               CuCl             Cu2              
Zn ZnH             ZnO ZnF
ZnF+
ZnF-
            ZnS ZnCl                            
Ga GaH
GaH+
      BGa   GaN GaO GaF
GaF+
      AlGa   GaP   GaCl
GaCl+
                Ga2   GaAs      
Ge GeH
GeH+
        GeC   GeO
GeO+
GeF
GeF+
            GeS GeCl                   Ge2        
As AsH
AsH+
          AsN AsO AsF           AsP AsS AsCl                 GaAs   As2      
Se HSe
HSe+
HSe-
        CSe
CSe+
CSe-
NSe SeO
SeO+
SeO-
SeF           PSe SeS
SeS+
SeS-
SeCl                       Se2
Se2+
Se2-
   
Br HBr
HBr+
HBr-
  LiBr
LiBr+
LiBr-
  BBr   NBr BrO
BrO-
BrF
BrF+
BrF-
  NaBr
NaBr+
NaBr-
          BrCl
BrCl+
BrCl-
  KBr                     Br2
Br2+
Br2-
IBr
I HI               IF               ICl                         IBr I2
I2+