I want to calculate Metal ion affinity in organometalic complex.I use Gaussian 09w software to calculate all other parameters of metal complex bio molecule.Now I am little bit confused how to find MIA from Gaussian output file?
Can you send me the exact method you Used ??
I have used two basis sets together.One is 6-31G+(d,p) and other one is Lanl2dz. NOw How can I choose the scaling factor in theoretical calculation?Need some suggestion to improve my work. I am...
03 April 2018 9,310 0 View
How to split basis functions in Gaussiian 09w? How do we compute molecular parameters ? I am little bit confused .
01 February 2018 9,445 5 View
I want to know the structure formation of metal complex biomolecule
06 July 2017 2,191 1 View
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
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 1 View
Hello, colleagues. Recently, I have been working on a metal processing simulation with my UMAT in Abaqus. I have outlined the corresponding simulation, but I keep encountering issues that cause...
30 July 2024 7,062 1 View
Hello Everyone! I am trying to create a metal hydride system where I am trying to create a temperature control with the emphasis on measuring the concentration of the hydrogen with the hydrogen...
29 July 2024 7,577 2 View
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
Understand how to utilize biosynthesis to develop natural and sustainable solutions to address heavy metal pollution and improve environmental and agricultural conditions.
26 July 2024 1,469 1 View
I am trying to coating metal oxide into steel substrate, for better sticking planning to utilse epoxy based, Could you please suggest suitable curing agent for the coating purpose
25 July 2024 438 3 View
I intend to get an economical and accurate LAB TEST to measure arsenic concentration in blood sample.
23 July 2024 3,654 2 View
I am looking to purchase a photography kit for onsite metallurgical investigations, such as capturing photos of worn areas, hot tears, cold tears etc. Could anyone suggest me a good...
22 July 2024 3,490 2 View
Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...
18 July 2024 4,418 3 View