**Important WWW Web Sites**

CCL.NET - The
Computational Chemistry List

The Gaussian
Basis Set Library at EMSL

**Course Materials**

Exponents & contraction coefficients for O and H at
STO-3G,
3-21G,
6-31G**.

Molecular orbital coefficients of ethene at
STO-3G,
3-21G,
6-31G*.

Thermochemistry of water at
RHF/6-31G*.

Structures and thermochemistry of the all molecules and ions involved in
the SN2 reaction of chloride with methylbromide at MP2(full)/6-31++G**:
chloride,
methyl bromide,
transition state,
methyl chloride,
bromide.

Computational Chemistry Assignment:
Sodium Ion Solvation.

... RHF/6-311G** results:
Sodium Cation,
Water,
Solvated Sodium Cation.

... G1 results:
Sodium Cation,
Water,
Solvated Sodium Cation.

... G2 results:
Sodium Cation,
Water,
Solvated Sodium Cation.

Virtual spaces of ethene at
STO-3G,
3-21G,
6-31G,
6-31G*, and
6-311++G**.
Table and
Graph
of the eigenvalues determined at the first four levels.

CISD/6-31G*//RHF/6-31G* calculation for ethene.

MP2(full)/6-311G** and
MP4(full,sdtq)/6-311G**//MP2(full)/6-311G** of
ethene.

MP4(full,sdtq)/6-311G*//MP2(full)/6-311G* of
dinitrogen.

Multilevel Methods:
G1,
G2 including G2(MP2), and
G3 of ethene.

Complete Basis Set Methods:
CBS-Q of ethene.

Computational Chemistry Assignment:
Proton Affinity of Water at G1.

... RHF/6-311G** results:
Water,
Hydronium Ion.

... G1 results:
Water,
Hydronium Ion.

... G2 results:
Water,
Hydronium Ion.

Thermochemistry at Non-Standard Conditions:
Input and
Output.

Computational Chemistry Assignment:
Transition State Searches.

Unrestricted Wavefunctions and Spin Polarization: Methyl Radical at
ROHF/6-31G*,
UHF/6-31G*, and
UMP4(sdtq)/6-31G*//UHF/6-31G*.

Grid Selection in DFT Calculations: Energies of ethene with
Int(Grid=CoarseGrid) -78.5873984,
Int(Grid=FineGrid) -78.5874582, and
Int(Grid=UltraFine) -78.5874586.