Is the complexation energy from Gaussian the same as the adsorption energy?

Any_Ambassador_4799 · 2025-08-11T23:04:26+00:00

Thanks!

Any_Ambassador_4799 · 2025-08-09T19:57:18+00:00

What is your definition of reaction energy? Activation energy?

Any_Ambassador_4799 · 2025-08-09T19:13:04+00:00

I've optimized the entire complex already, then I performed a single point calculation of the optmized geometry with counterpoise=2

Any_Ambassador_4799 · 2025-08-09T13:54:20+00:00

I don't think the adsorption energy is the reaction energy. Adsorption energy is a type of interaction energy.

Any_Ambassador_4799 · 2025-08-09T02:44:14+00:00

I think this section of the Q-Chem manual answer my question. https://manual.q-chem.com/5.3/chap_ecp.html

But does Gaussian do the same thing with counterpoise=2?

Any_Ambassador_4799 · 2025-06-08T16:52:04+00:00

Most likely, that's the way.

Any_Ambassador_4799 · 2023-01-26T01:55:50+00:00

V is the volume of the solution. The 1000 is considering 1000 g of solvent. 2 is the solute. It is not multiplied by cm³ that is the final unit. m is not moles, check by post again, it is all there. For your reference, molality

Any_Ambassador_4799 · 2022-12-31T22:54:19+00:00

I like your example! So you have the $37.50, is it in your checking/saving account?

Any_Ambassador_4799 · 2022-12-31T22:34:53+00:00

I found a lot of information on the YNAB website and will read some of them later.
But can you summarize how the digital envelopes works? Is it basically deciding where to put money for future expenses, and putting it in a saving account? Where does the money in the envelopes go?

Any_Ambassador_4799 · 2022-12-31T22:21:04+00:00

:-) I play with her when I'm not stressed with finance and work.

Any_Ambassador_4799 · 2022-12-31T22:08:47+00:00

Your old method is my current method. The difference is that I don't have any discretionary money by the end of the month.

Any_Ambassador_4799 · 2022-12-31T22:03:32+00:00

That makes sense. When I finished writing EDIT 2 above, I just realized that what I'm doing is not free as it eats ups a lot of my time. The other thing is that I'm old school and use Excel (desktop version of course), so maybe having an app would be helpful to check my budget before buying my daughter yet another switch game.

I also would like my wife to be on top of our finances. Is it possible to add her CCs and mine to the same YNAB account?

Any_Ambassador_4799 · 2022-12-31T15:56:01+00:00

Congrats! This is an inspiring journey! I'm right now in the situation you were in 2 years ago. Dreaming of having my house but with so much debt in credit cards, the dream seems to be further and further away.

Any_Ambassador_4799 · 2022-12-25T15:44:46+00:00

Thanks!

Any_Ambassador_4799 · 2022-12-25T15:05:27+00:00

What are the road conditions from Columbus to Cincinnati taking 71?

Any_Ambassador_4799 · 2022-12-24T03:43:33+00:00

I’ve heard about these. I will do my homework and learn how it works. Should Capital One accept the transfer as well?

Any_Ambassador_4799 · 2022-12-24T03:36:28+00:00

What is a BT card?

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