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I.Z.

Select group of species

Select from the following tables to search for the species of interest. The search performs a boolean AND so that if both C-N bond is selected and C-F bond is selected the search will return only species with both C-N and C-F bonds. "#" indicates a triple bond.

Bonds
A-H bonds   C-A bonds   Other
C-H Si-H   CC any CN any CO any CS any CX any   N-O
N-H P-H   C-C C-N C-O C-S C-F   N-S
O-H S-H   C=C C=N C=O C=S C-Cl   C-P
          C#C C#N        C-Br   S-O

Organic Groups
alkane C-O-H alcohol r-N=O OOH peroxy 3 membered ring
alkene C-O-C ether r-NO2 nitro NH2 amine 4 membered ring
alkyne COOH acid r-ONO nitrite     5 membered ring
diene C(O)OC ester r-ONO2 nitrate RCH3 6 membered ring
    CC(O)C ketone C(O)N amide R2CH2 aromatic
    CC(O)H aldehyde     R3CH bicyclic
    COC epoxide     R4C phenyl
    Chalcogen (O, S, Se, Te) Halogen (F, Cl, Br, I)
substituted methanes, etc.
methanes ethanes propanes butanes pentanes
   ethenes         hexanes

Elements
Must contain these elements
Must NOT contain these elements
only first row (H thru Ne)
contains transition metal

Atom Count
Total number of atoms
Heavy (non-hydrogen) atoms

Radicals radical Ions Hydrogen-bonded
Must be a radical (unpaired electrons) Must be an ion (charged) Hydrogen-bonded dimer
Exclude all radicals Exclude all ions

Atmospheric Refrigerants
Atmospheric molecules CFC HCFC HBFC HFC PFC

Point Group
C1 Cs Ci C∞v D∞h
C2 C2v C2h Td Oh Kh
  C3v  
  D2d D2h     D5h
  D3d D3h     D6h

Experimental Uncertainty in Enthalpy of formation (kJ/mol)
Less or equal to kJ/mol More than kJ/mol

G2 Set (no ions, no excited states)
G2-1 set (53 species)
G2/97 set extended (146 species)

Constraints from experimental vibrational frequencies
experimental frequencies are present
species that are good for determining scaling factors