08 August 2013 1 10K Report

I am trying to get the TS for cyclopropane using B3LYP(DFT) but not succeeded so far.

If anyone did it already or if anyone has references for such calculations, please send to me.

Currently am using B3LYP/6-31g opt freq.

More Chethan Bk's questions See All
How to calculate free energy change from pw.x output and used it for ORR associative mechanism?

Hello everyone I have pw.x outputs for different intermediates in ORR reaction (OOH dissociation mechanism). I would like to see the effect of electrode potential on reaction free energy. I have...

11 December 2017 1,005 2 View

Can anyone suggest me how to solve the issue related to NEB in quantum espresso?

Dear All I am learning to perform simple NEB (H2+H=H+H2) calculation using quantum espresso. Based on the information in the link (...

01 February 2017 10,040 0 View

How to visualise the optimized structures with the Quantum espresso ?

I have optimised few structures in QE and trying to visualise it in VESTA. However after converting the final optimised coordinates into .mol or .vasp (which is compatible for...

09 October 2016 3,915 6 View

Gaussian Error "CPHF failed to converge in LinEq1"?

Hi all I am running a DFT calculations for heterocyclic organic molecule (contains S and N - 2 each atoms) with more aromatic rings and 104 total number of atoms.  Input line is B3LYP/6-311g+(d)...

04 May 2015 9,843 2 View

Why in industry enzyme catalytic process preferred for the production of rare sugars instead of inorganic catalysts?

Though there are different type of homogeneous (Mo, Ni) and heterogeneous (zeolites) catalysts are available for the production of rare sugars from bulk sugars, but still industries prefers...

09 October 2014 8,938 8 View

Can some one help me to overcome this error: Consistency failure #1 in Separa?

I've started transition state calculation (hydride shift-glucose isomerization) using water as dielectric medium at 350K. For this calculation I'm using split basis set (diffusion function basis...

03 April 2014 3,034 2 View

Is the obtained activation energy (42kcal/mol) considerable for keto enol tautomerization?

I've calculated the energy barrier for keto enol tautomerization of glyceraldehyde by using a Bronsted Acidic site (SiOH) of Al-Zeolite. DFT based B3LYP theory level with 6-31g(d) basis set was...

01 February 2014 2,665 3 View

Can any one help me to solve this MP2 calculation error- Erroneous write?

I've submitted a MP2 calculations with 54 atoms (C H O Si and Ti) with dual basis set (6-31g and LANL2DZ) to optimize the structure. The program terminates with an error " Erroneous write. Write...

31 December 2013 1,217 13 View

How to solve this Gaussian error for Transition state calculation?

I've done with few TS structure (successful) calculation using hf/3-21g, but the same calculation terminate with error with split basis set (B3LYP/6-31g and LANLDZ). Can any one help me to solve...

11 December 2013 2,143 5 View

What is the correct way to consider the energy of molecule in IRC calculations?

I have an IRC graph for one of the TS structure and it will give both reactant and product on either end of the IRC. I got some value after considering the energy difference b/n reactant and TS....

11 December 2013 3,576 5 View

Similar questions and discussions
Is there any cases algae not using the nutrient from the wastewater and grow normally?

I am working on microalgae cultivation using waste water. The initial concentration of nutrients were less but the microalgae has achieved biomass growth of 2 g/L. The final concentration of...

08 August 2024 4,812 2 View

How to calculate CCS for Sodiated adduct ions and Multiply Charged Ions?

I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...

08 August 2024 8,329 0 View

Is someone interested in testing some of our new Alluaudite compounds (Molybdate) in the fields of heterogeneous catalysis and photocatalysis?

We have an original Alluaudite-Molybdate we want to test for catalysis and photocatalysis applications.

04 August 2024 2,261 1 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

Inquiry on Maximum Nucleic Acid Volume for 2.5 mL Liposome Solution?

I am currently working on a project involving liposomes and need to determine the maximum volume of siRNA that can be added to a 2.5 mL liposome solution with a total lipid concentration of 10...

30 July 2024 6,420 1 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users,  I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

EDC carbodiimide and NHS easter 's half life among different pH?

It has been long known that EDC carbodiimide and NHS easter's half life agains hydrolysis are highly related to pH. However, very surprisingly, not yet found a paper giving a table/chart of their...

25 July 2024 8,738 0 View

Mechanochemistry: ball to powder mass or ball to powder volume?

I run mechanochemical reactions that involves the use of a large amount of catalyst (1:1 molar ratio to the reactant). When I try to understand the effect of amount of catalyst on the reaction, I...

23 July 2024 9,938 1 View

How to eliminate the carry-over effect in GC-MS/MS system?

Hi, I am a PhD student working at Jagiellonian University, Faculty of Chemistry. My work is related to the development of new analytical methods for the quantification of short-chain fatty acids...

22 July 2024 5,492 6 View

Our partners will collect data and use cookies for ad personalization and measurement. Learn how we and our ad partner Google, collect and use data. Agree & close