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Basis Set Extrapolation (BSE) for energies
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)
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.
A comma delimited list of several species may be entered.
Ions are indicated by placing + or - at the end of the formula (CH3+, BF4-, CO3--)
Species in the CCCBDB
Mostly atoms with atomic number less than than 36 (Krypton), except for most of the transition metals.
See section I.B.1 for a periodic table view.
Six or fewer heavy atoms and twenty or fewer total atoms.
Versions 8 and higher have a few substituted benzenes with more than six heavy atoms.
Versions 12 and higher have bromine-containing molecules.