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Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
1.1 Building the Lactic Acid molecule
1.2 Creating a PQS input file
1.3 Submitting the PQS job
1.4 Visualizing the PQS job output
Tutorial 2 - VCD spectrum of CHFClBr
2.1 Building CHFClBr
2.2 Creating a PQS input file
2.3 Submitting a PQS job
2.4 Visualizing the PQS job output
Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
3.1 Building Perfluoroanthracene
3.2 Creating a PQS input file
3.3 Submitting a PQS job
3.4 Visualizing the PQS job output
3.5 Building 1-Methoxy-Perfluoroanthracene
3.6 Visualizing the PQS job output
3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene
4.3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
Steps 9 through 12 can be repeated to construct and capture the {19} F F-anthracene-OMe2.out F-anthracene-OMe9.out
View window - 2-methoxy-perfluoroanthracene, atom no. 9 selected
NMR window - 2-methoxy-perfluoroanthracene,
{19} F NMR spectrum
View window - 9-methoxy-perfluoroanthracene, fluorine atom no. 9 selected
NMR window - 9-methoxy-perfluoroanthracene,
{19} F NMR spectrum
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