I want to calculate The Wiberg bond index values of the M-O bond
how can i get spin density in value and in graph from Gaussian?
03 April 2018 2,202 0 View
I got the following error when trying to do energy optimization using M06-2X method, Restarting incremental Fock formation.Search did not lower the energy significantly.No lower point found --...
11 December 2017 7,787 0 View
I am optimizing the 67 atoms file with the following path opt freq m06/6-31g(d) scrf=(cpcm,solvent=water) nosymm scf=(fermi,xq c,maxconventionalcycles=30) I am getting this error LinEq1: Iter= 0...
06 July 2017 1,770 6 View
I want to know that the relationship is linear or not
05 June 2016 6,796 3 View
Binding energies of metal to ligand
05 June 2016 2,509 2 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 View
i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...
30 July 2024 1,607 1 View
Can someone explain to me how was the MIC of MO in combination and MIC of antibiotic in combination was calculated? as shown in the attached file below.
26 July 2024 2,702 1 View
The indexes NDWI and MNDWI are use to identify waterbody. Can I use these index to identify wetland also? Thank you for advance.
25 July 2024 6,242 2 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
The resin bonded carbon containing refractories are aged before use. How time of aging is determined? And mechanism behind aging.
23 July 2024 3,205 0 View
In the aquaculture and fish nutrition research field, a number of growth and somatic indexes are often used, including specific growth rate (SGR), feed conversion rate (FCR), protein efficiency...
22 July 2024 2,480 4 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
Hello, I am looking out for Scopus Indexed Journals in Computer Science with short review time and short time to publish after acceptance (with / without APC). Please mention the journals that you...
19 July 2024 4,250 2 View
