molcalc

molcalc copied to clipboard

Improving MolCalc Experience

1

Hello, I am a teacher and use MolCalc.org regularly during classes to explain molecular orbital theory. First let me thank you for creating such an practical, well-designed, and effective tool....

gauthcodewiz

In the listing of orbital energies, what defines the zero reference point of these numbers? It would be nice to have an explanation right on the site. I tried to...

ktheis

The new version gives a surface area of 156 A^2 for NH4+, while the legacy version gives 42 Å^2. The latter is correct

jhjensen2

Can not find the ppqm package

2

How should I install the **ppqm** package?

lunyang

Using the searchbar to find 'carbon monoxide' results to 'formaldehyde'. It seems the software forces adding hydrogens.

MatiasJJ

charnley

xhr.open async=true url=https://cactus.nci.nih.gov/chemical/structure/(3z, 5s)-6-ethyl-4-isopropyl-5-methyloct-3-enal/smiles cactus.nci.nih.gov/chemical/structure/(3z,%205s)-6-ethyl-4-isopropyl-5-methyloct-3-enal/smiles Failed to load resource: the server responded with a status of 500 (INTERNAL SERVER ERROR)

charnley

Atomic/ ionic radius

1

Would you be able to add the atomic and ionic radius of the atoms/ions? Thanks

perezyzabelle

It would be nice to have an Orbital Diagram filled out as an output as well. Thanks 

coldenisey

Suggestion, adding printout feature

1

Creating a printout feature, thus allowing you to save the information, would be very helpful in many cases.

Sigma-7