is set up to allow you to get experimental data, calculated data
and comparisons between experimental and calculated data.
The general design is to allow you to specify what you want in the following order:
1) choose a property
(such as calculated vibrational frequencies)
2) choose a molecule (or molecules)
3) choose a calculational method and a basis set
(such as B3LYP/6-31G*).
Choosing a property
The buttons at the top list several broad categories,
which are subdivided into properties.
For example the calculated button has subsections:
entropy and heat capacity
lookup molecules by property
Each of these is further divided into specific properties,
such as rotational constants (under geometry; rotation) or Mulliken charges (under electrostatics; charges).
Some of the properties may be found under several categories.
Specifying a molecule
When asked for a formula the
can recognize entries such as CH3OH or (CH2)3O.
The formula parser does not distinguish between different arrangements of the atoms:
CH3COCH3 and C3H6O will both bring up a list of the five isomers of C3H6O present in the
A comma delimited list of molecules can also entered: CH4,C2H6,C3H8,C4H10.
A few terms describing organic groups (such as "amines" or "ring5") will also provide a list of molecules.
Ions are entered by adding one or more + or - to the end of the formula: H3O+, NO3-, CO3--, PO4---
The formula parser can also handle Chemical Abstract Service (CAS) numbers
and a few common names. Thus CH4, H2CH2, methane, and 74828 are all equivalent.
As well as using lists to specify a group of molecules there is a page for
choosing molecules by atom types, bond types, and chemical groups.
This page is accessed by clicking on the "choose chemical groups" link instead of entering a formula.