Hello, Doctor! I got the information I needed from the movie. Thank you for that. I just started working on the Gaussian program. So my question is simple: What program did you use to create a 10:20 minute movie chart? Thanks in advance!
What model chemistry did you obtain the figures at 10:20 from? The one you mentioned earlier (B3LYP/6-31+G*)? Are you aware that the B3LYP functional is particularly deficient with regards to barrier heights? Ideally you should use a range-separated hybrid meta-GGA functional like wB97M-V. Also, not only are the Pople basis sets over 50 years old and don't include error balancing, but 6-31G is only of double-zeta quality. While you can sometimes get away with such a small basis for geometries of simple organics if you're using a good functional, with B3LYP you will likely not get an accurate result - particularly with sulfur! You also haven't specified whether the reported energies are electronic or whether they include a free energy correction. Calculated with wB97X-D/Def2TZVPPD the barrier height is more like 35.29 kcal/mol for electronic energy, and 33.43 kcal/mol with the free energy correction. 1.31 kcal/mol is a massive error and could make the difference between a reaction half life of 12 hours at r.t. v.s. 5 days!
Hello doctor! Can you please tell me can we find the tanssition state energy value in log file. If yes then where it is can you please highlight the area. Thanks in advance.
Hi madam I have a qst for run calcul of a complex , i need to calcul reactant and product using opt after i copy, paste its in new page using opt+ freq but the QST2 are inactive in gaussview I also used Opt=QST2 but I d'ont have a reslut what I have a 2070 error although I increase my memory to 1110 MB; but when I used water in the same method the QST2 are active do I do? thank you
Error 2070 may occur for many reasons.. it may even occur if you have not given right charge and multiplicity.. kindly check it once again... thank you...
![Transition state optimization for [4+2] coupling reaction using Gaussian 09 (QST2 method)](http://i.ytimg.com/vi/vbqlEbXRzwk/mqdefault.jpg)
![Transition state optimization for [4+2] coupling reaction using Gaussian 09 (QST2 method)](/img/tr.png)
![[Full] 4 ต่อ 4 Celebrity EP.910 | 22 ก.ย. 67 | one31](http://i.ytimg.com/vi/4TR3MVpOiw8/mqdefault.jpg)
Thank you Dr. Selvi
Hello, Doctor!
I got the information I needed from the movie. Thank you for that.
I just started working on the Gaussian program. So my question is simple: What program did you use to create a 10:20 minute movie chart?
Thanks in advance!
What model chemistry did you obtain the figures at 10:20 from? The one you mentioned earlier (B3LYP/6-31+G*)? Are you aware that the B3LYP functional is particularly deficient with regards to barrier heights? Ideally you should use a range-separated hybrid meta-GGA functional like wB97M-V. Also, not only are the Pople basis sets over 50 years old and don't include error balancing, but 6-31G is only of double-zeta quality. While you can sometimes get away with such a small basis for geometries of simple organics if you're using a good functional, with B3LYP you will likely not get an accurate result - particularly with sulfur! You also haven't specified whether the reported energies are electronic or whether they include a free energy correction. Calculated with wB97X-D/Def2TZVPPD the barrier height is more like 35.29 kcal/mol for electronic energy, and 33.43 kcal/mol with the free energy correction. 1.31 kcal/mol is a massive error and could make the difference between a reaction half life of 12 hours at r.t. v.s. 5 days!
Dear Dr. Selvi
Could you please tell me about the plotting tools you used at the 10.20min of your tutorial?
Thank you.
Hello doctor!
Can you please tell me can we find the tanssition state energy value in log file. If yes then where it is can you please highlight the area. Thanks in advance.
How can I explain why due to a reaction a particular geometry of compounds obtained?
Hi madam
I have a qst for run calcul of a complex , i need to calcul reactant and product using opt after i copy, paste its in new page using opt+ freq but the QST2 are inactive in gaussview I also used Opt=QST2 but I d'ont have a reslut what I have a 2070 error although I increase my memory to 1110 MB; but when I used water in the same method the QST2 are active do I do?
thank you
Error 2070 may occur for many reasons.. it may even occur if you have not given right charge and multiplicity.. kindly check it once again... thank you...