May 17, 2017

Workshop-2017-Energy_Mat-Sci_UA

Slides

Slides
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Files

Example 1– Formaldehide decomposition
Formaldehide (H2CO) Geometry Optimization
Input
Output
Carbon Monoxide (CO) Geometry Optimization
Input
Output
Hydrogen (H2) Geometry Optimization
Input
Output
Formaldehide (H2···CO) Transition State Search
Input
Output
Formaldehide (H2···CO) IRC Connecting Reactants and Products
Input
Output

Example 2– SN2 using QST2
SN2 Reaction (XCr3X) Transition State Search using QST2
Input
Output
SN2 Reaction (XCr3X) Transition State Verification
Input
Output

Example 3– SN2 using QST2
CH Activation with Pd(PH3)2 Transition State Search using QST2
Input
Output
Pd(PH3)2—C6H6 Transition State Verification
Input
Output
Pd(PH3)2—C6H6 IRC Connecting Reactants and Products
Forward
Input
Output
Reverse
Input
Output

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