Basis Set Extrapolation (BSE) for bond lengths
The following page lists results for calculations using the Dunning-type basis sets
cc-pVnZ and aug-cc-pVnZ where n is D, T, or Q.
Also listed the the extrapolation to infinite basis set using these results
and an extrapolation of the form r exp(-E/n)
Select species
Rules for chemical formula
- Enter a sequence of element symbols followed by numbers
to specify the amounts of desired elements (e.g., C6H6).
- Elements may be in any order.
- If only one of a given atom is desired, you may omit
the number after the element symbol.
- Parentheses may be used to group atoms.
- Multiple specifications for an atom will be added.
This means that CH3(CH2)4CH3 will be
treated the same as C6H14.
- To specify one or more of a given atom, use a
question mark (?) after the element symbol.
- To specify any number (including zero) of given
element, use an asterisk (*) after the element symbol.
- A comma delimited list of several species may be entered.
Species in the CCCBDB
- Mostly atoms with atomic number less than than 18 (Argon). A few have Se or Br.
- Six or fewer heavy atoms and twenty or fewer total atoms.
Exception:
Versions 8 and higher have a few substituted benzenes with more than six heavy atoms.
Versions 12 and higher have bromine-containing molecules.
