All Questions
Tagged with databases computational-chemistry
8 questions
4
votes
0
answers
46
views
Which one of the following showing the correct structure Jsmol or Vesta? Or they are just same
Let me explain. I found that the structure for TiFeSi given in the ICSD database using Jsmol software is a little different from what can be obtained using Vesta software using the same cif file ...
5
votes
1
answer
39
views
Database on calculated molecular vibrations including coordination complexes?
Related to the question Are there dashboards displaying experimental properties of molecular materials?
My question is: Are there any good, free, online databases on calculated vibrational modes of ...
- 1,501
7
votes
3
answers
209
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What would be the preferred format for a geometry database?
Introduction (analogy to basis set database files)
Many programs have a database of basis sets stored in a file such as the following (so that users can just specify in their input file something like ...
6
votes
1
answer
275
views
Which Python packages, APIs or online databases may be used for a Python script to find bond dissociation energy between two arbitrary atoms?
Let us say that I wish to create a function that may do the following:
>>> find_bond_energy(atom1="C", atom2="O", order=3)
1072 kJ/mol
...
- 161
4
votes
3
answers
759
views
What is the bond length of O2--?
I need the bond length in Å for $\ce{O_2^{--}}$ from this geometry database page (type "O2--" for the input).
I get a bunch of possible values. I don't know much about those yet but after ...
iwab
12
votes
1
answer
223
views
Best resources for someone going from experimental to computational chemistry
In a few months, I will complete my PhD and I'm considering leaving experimental chemistry and looking for a postdoc on computational chemistry. During my PhD I used some computational tools like ...
- 453
8
votes
2
answers
741
views
Is there a benchmark paper that takes into account how often each molecule is studied?
There are many benchmark sets in different branches of computational chemistry and physics, that are frequently used to assess the "average error" of a method for a certain property, on a ...
- 10.2k
19
votes
3
answers
364
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What software is needed in chemoinformatics or materials modeling, that a solo programmer could work on?
I want to make a pet project in cheminformatics and I need to hear from the community about the actual challenges in chemistry that might be resolved with a digital solution.
I've been working in ...
- 293