I have the structure of a molecule. I want to find the IUPAC name that compound.But i dont know how to do that. Please help me?
Please go with Chemdraw-8 or 12, usually it suggest IUPAC name for the drawn structures....
I want to simulate UV-Visible spectrum of an organic compound using TDDFT in Chloroform. I have used #p CAM-B3LYP/6-31+G(d,p) TD(nstates=40) scrf=(pcm, solvent=12,read) But with the above command...
04 May 2019 2,463 1 View
Dear Friends, I need to calculate electronic scattering cross section for one organic molecules. I am a new one in this field and please help me. Regards Dr. Renjith Raveendran Pillai
01 February 2018 7,156 2 View
Dear Friends. I want to optimize an orgainc structure containing around 56 atoms, including C, H, N and O. Using B3LYP/6-311G++, I have optimised the structure on last Monday. But after the final...
07 August 2017 7,371 9 View
Dear Friends, I am planning to do some TDDFT studies of some biologically active organic derivatives. But due to lack of computational lab facility I could not run gaussian in a large scale. So...
07 August 2016 922 3 View
Dear friends, I want to know why electrical susceptibility is a second order tensor instead of third order or higher? Please help me to find an answer.
05 June 2016 2,642 3 View
Dear Friends, I have optimzed a chalcone derivative using DFT/B3LYP method using different basis sets. The structural parameters of the optimized geometry show large deviation from the XRD values....
05 June 2016 8,431 3 View
Dear Friends, I have tried to do some docking using Autodock4. My molecule contains ligand_types A C F NA Cl OA N . I can run autogrid. But it does not generated F.map. So when I run Autodock, it...
04 May 2016 8,518 2 View
Dear Friends, I have to find out the value of multiplicity for a protonated molecule. To study the effect of protonation in the geometrical parameters, I have optimized my molecule in the ground...
04 May 2016 5,544 4 View
Hi, Anyone please help me to solve this problem. when i open output file in Gaussview, before opening it is showing me a warning window with this text "CConnectionGLOG::Orient_Dipole_Derivative0...
03 April 2016 1,793 1 View
I was trying to optimize a molecule using DFT/b3lyp in Gaussian. But after the optimization, it was found that some bonds are missing from the molecule in the optimized structure. And also in...
03 April 2016 6,509 5 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...
28 July 2024 2,979 1 View
I want to do 2,3-butanediol dehydrogenase(BDH) enzyme purification to confirm its activity for 2,3-butanediol. Before that, I need to confirm which N or C terminal tagging is better for enzyme...
28 July 2024 366 3 View
I am reaching out to seek your valuable advice and recommendations regarding the best software tools to use for this research. Specifically, I am looking for software with a user-friendly...
22 July 2024 3,794 1 View
Hey all, I need help testing for multivariate outliers using STATA for my master thesis. The literature recommends the Minimum Covariance Determinant (MCD) (Verardi & Dehon, 2010). I found the...
22 July 2024 8,821 2 View
I need to know the approximate size of my target protein for Negative-stain EM. I have an alpha-fold predicted structure of the protein. I do not see any turtorial on internet for estimating the...
21 July 2024 5,732 3 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I have conducted virtual screening using Schrödinger on a database of 17,000 molecules. Unfortunately, I cannot use the system with the Schrödinger license at the moment. I am trying to find a way...
18 July 2024 2,881 4 View
im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...
16 July 2024 6,040 4 View