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MOLECULAR MECHANISMS | SEMI EMPIRICAL | AB INITIO |
VERY FAST | FAST | SLOW |
PARAMETER RESTRICTION | GOOD ACCURACY | VERY GOOD |
MOLECULAR MECHANISMS | SEMI EMPIRICAL | AB INITIO |
VERY FAST | FAST | SLOW |
PARAMETER RESTRICTION | GOOD ACCURACY | VERY GOOD |
NO | TOPIC |
1 | Introduction of SMILES |
2 | SMILES Bonds |
3 | SMILES Branches |
4 | SMILES Atoms |
5 | SMILES Charges |
6 | SMILES Cyclic Structures |
7 | SMILES Conventions and Restrictions |
8 | SMILES Fragments |
9 | SMILES Metals |
1)
4)
Part 1 | Beer's Law Plot |
Part 2 | Titration |
Tutorial 1 | the percentage injured p against the temperature |
Tutorial 2 | the number of new housing starts per year |
*orbitals,p orbitals and Pi orbitals