<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear Friends </div><div><br></div><div>Recently I have been working on the propane oxidation on oxygen terminated h- Boron nitride nano sheet .</div><div><br></div><div>For this </div><div>I have  kept propane molecule 3.7 Armstrong apart from the o-terminated side and relax the whole structure as depicted in the Fig-S11 in <b>Supporting information of science</b> <b>paper</b>  <a href="https://www.google.co.in/url?sa=t&rct=j&q=&esrc=s&source=web&cd=5&ved=0ahUKEwib2aTgh9LWAhUIq48KHZPuCbwQFghCMAQ&url=http%3A%2F%2Fscience.sciencemag.org%2Fhighwire%2Ffilestream%2F687329%2Ffield_highwire_adjunct_files%2F0%2Faaf7885_Grant-SM.pdf&usg=AOvVaw2AuKx9eFC3g2Om0phUV0fX" target="_blank">https://www.google.co.in/url?<wbr>sa=t&rct=j&q=&esrc=s&source=<wbr>web&cd=5&ved=<wbr>0ahUKEwib2aTgh9LWAhUIq48KHZPuC<wbr>bwQFghCMAQ&url=http%3A%2F%<wbr>2Fscience.sciencemag.org%<wbr>2Fhighwire%2Ffilestream%<wbr>2F687329%2Ffield_highwire_<wbr>adjunct_files%2F0%2Faaf7885_<wbr>Grant-SM.pdf&usg=<wbr>AOvVaw2AuKx9eFC3g2Om0phUV0fX</a></div><div>              </div><div>After relaxed structure  I find propane molecule stays far way (3.6A) from o-terminated side and no intermediate like "C" as depicted in Fig-S11 in Supporting information.</div><div><br></div><div>  But when I keep the distance within 1 Armstrong from the o-terminated side  I got the desired product.</div><div>But I can not find the transition state with NEB module with these product and reactant geometry setting  first_last_opt =TRUE.</div><div><br></div><div>I really appreciate your help.</div><div>Best wishes</div><div><br></div></div>
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