National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release
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.

List Species

  1. List species with a given constraint. (For example: list species containing phosphorus or all C5H10 molecules)
  2. By numbers
    1. Sorted by number of atoms
    2. Sorted by number of heavy atoms
    3. Grid of diatomics
  3. By symmetry
    1. Sorted by point group
    2. Number of species in each point group
  4. By atoms, bonds, etc.
    1. Number of species with a given atom
    2. List bond types
    3. List species similar to a given molecule.
    4. List of cis/trans isomers
    5. List of tautomers
    6. List of species with data for multiple conformations
  5. By whatever
    1. List of species and INChI
    2. List of ions
    3. List of deuterated species
How many species with a given element
H
872
D
20
He
3
Li
23
Be
18
B
41
C
826
N
271
O
419
F
161
Ne
3
Na
18
Mg
16
Al
21
Si
33
P
36
S
130
Cl
177
Ar
3
K
9
Ca
11
Sc
6
Ti
8
V
2
Cr
0
Mn
0
Fe
3
Co
0
Ni
0
Cu
9
Zn
13
Ga
12
Ge
18
As
16
Se
17
Br
50
Kr
2
Rb Sr Y Zr Nb Mb Tc Ru Rh Pd Ag Cd In Sn Sb Te I
8
Xe