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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.