Difference between revisions of "Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods"
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| − | == | + | ==Middle Dihedral Angle with No Substituents== |
[[File:Screenshot 2021-04-08 161629.png|400px]] | [[File:Screenshot 2021-04-08 161629.png|400px]] | ||
| − | The molecule above was used for analysis. | + | The molecule above was used for analysis. For the first molecule, the hydrocarbon substituents were removed. |
| − | |||
==Analysis through a semi-empirical approach== | ==Analysis through a semi-empirical approach== | ||
Revision as of 00:58, 9 April 2021
Middle Dihedral Angle with No Substituents
The molecule above was used for analysis. For the first molecule, the hydrocarbon substituents were removed.
Analysis through a semi-empirical approach
For the semi-empirical approach, Paramagnetic Method 3 was the selected theory used.
This calculation took 40.6 seconds to complete.
Analysis through an ab initio approach
For the ab initio approach the Hartree Fock (HF) theory was used
This calculation is still taking place (30+ minutes)