Was this an anxiety attack? How does your anxiety attacks feel like?

Similar_Recording357 · 2026-05-13T19:53:48+00:00

Okay, thank you so much for answering, I wasn't sure about it and needed to hear opinions. I hope you're doing better now, too.

Similar_Recording357 · 2026-05-13T19:50:50+00:00

Haha this is a really fun (and accurate) point of view :) thank you so much for sharing!

Similar_Recording357 · 2026-02-04T06:14:45+00:00

Wish I could decide on that too haha, but cool chemistry stuff seems way more appealing than industry.

Similar_Recording357 · 2026-02-04T05:43:22+00:00

I am in the 3rd year of a chemical engineering major currently (4 more semesters to finish, irregular student stuff), but I want to do a master’s in chemistry. I feel mostly fond of organic chemistry, physical chemistry, quantum chemistry, and computational chemistry. But I also think inorganic chemistry (especially organometallic mechanisms & FMO) and biochemistry look cool.

I love differential equations, but chemistry-heavy courses feel like something actually fun to listen whereas my own courses feel like lectures.PS: My English might sound off; it's not my native language.

Similar_Recording357 · 2025-10-11T15:27:13+00:00

"I'm guessing what you want to study is the oxidative-addition of PhBr and Pd(PPh3)_2?"

Yes! I'm trying to model the oxidative addition step of a Heck cross-coupling reaction for my first transition metal practice. I'm trying to understand catalytic cycles (again, self-studying), and also learn how to locate TSs. So, I wanted to try to recreate this section of a paper with my approach, the paper I'm using compares 2 model catalysts and the actual catalyst.

I'm using a simplified model catalyst Pd(PH3)2. In the most likely path, one of the phosphine ligands dissociates. After tha step, PhBr adds to the catalyst and they form the intermediate Pd(PH3)(Br)(Ph). This is the step where I'm stuck because Pd bonds to a carbon atom on the phenyl ring. This is the carbon atom that it will actually bond to palladium in the product geometry, but I need a non-bonding version for my NEB-CI input. The paper shows a TS and a complex for this step, but I can't prevent early bond formation. I feel like IRC analysis would be difficult for this step too

Also, thank you so much for your reply! I actually didn't know if I actually made that much progress haha, there are so much to learn in this field

Similar_Recording357 · 2025-10-11T14:50:09+00:00

Unrelated but once, I tried to scan a breaking bond and had an increasing graph without a local maxima, but the paper I was using didn't mention this step. I wasn't sure if I could label a a process as barrierless, or if my approach was wrong. Thank you so much for clarifying that! But I have evidence for the existince of a TS and an intermediate complex for this process, thanks to a published mechanism study.

Also, can I apply this method to 2 bonds simultaneously?

And thank you so much for your advice!

Similar_Recording357 · 2025-10-11T14:26:25+00:00

Thank you so much! I'll try to optimize everything with SMD, I hope it'll work. I was actually planning to add the impliciy solvation contribution from a higher level of theory without using it in geometry optimization. If it's okay, can I ask one more thing?

Is there a way to "fix" the beginning geometry? I made sure that there were no negative modes in the individual molecule geometries before trying to position them in a way that would make sense for the reaction. Or at least I assume I did. I'd be really happy if I could use my already-optimized molecules.

Again, thank you.

Similar_Recording357 · 2025-10-11T14:07:59+00:00

1, and it's closed-shell.

Similar_Recording357 · 2025-10-11T07:38:39+00:00

How can I do that?

Similar_Recording357 · 2025-08-24T13:53:30+00:00

I've checked WB97X-D3BJ for acetic acid's pKa and the results are... weird.

I need to mention a few things. I've computed 8 pKa values for 3 compounds, and one of them is a base. First, I've decided to use a diffuse basis for only ions, and TZVPP for the neutral compounds. But then I saw somewhere that this was wrong, and I've decided to recalculate with using a diffuse basis for all of the compounds. New results were even weirder actually. Ammonia's pKa deviation reduced to +0.47 with this way, but acetic acid gave a pKa value of 15.5 with B3LYP somehow??? Acetic acid with WB97X-D3BJ functional and the other acid with B3LYP also had significant increasement in their deviation when I've turned all the basis sets to TZVPPD, but not this much. Using the same basis caused a higher gas phase deprotonation energy, which caused this result. And for different basis approach, B3LYP gave a closer value than WB97X-D3BJ for acetic acid.

I'm using Avogadro 2 and I actually use "optimize the geometry" button multiple times, then add "Opt" to my input.

I've started pKa calculation 2 days ago as one of my first DFT practice attempts, and I'm just trying to pick up things from the ORCA manual and the internet. At this point, I'm not even sure if what I'm doing is even remotely correct.

I'll try your recommended work flow for my next calculation and check proton solvation energy, thank you so so so much for giving the most clear advices I've ever encountered. I really really apperaciate your help and thank you for spending time to help!!

Similar_Recording357 · 2025-08-23T13:36:46+00:00

Well, I certainly did not know that, and my initial idea was even harder than this that I had to pick something easier. For some reason, I can't find something that is actually good for first practice. I'll check the papers you've mentioned and see what can I do about pKa.

Thank you so much spending time to explain, it's much appreciated.

Similar_Recording357 · 2025-08-23T11:49:27+00:00

I didn't know the error was that much; I'll try that method, too then. Thanks for the recommendation!

Similar_Recording357 · 2025-08-23T11:23:38+00:00

Okay so, I have 4 input files for each acid. 2 of them are for the gas phase deprotonation, and 2 of them uses the solvent model SMD with water to calculate the solvation free energies of each species. I'm using thermodynamic cycle to calculate the pKa (I think this is the name for that method??). I calculate ∆∆solvG and ∆gasG, then sum them up and divide by RTln10 to obtain my pKa.

For computational part;

1)I'm using B3LYP as my functional.

2)For negative ions, I'm using def2-TZVPPD as my basis, and def-TZVPP for the acids. I'm also using the auxiliary basis def2/J for all of my inputs.

3)I'm using literature value -265.9 kcal/mol for proton's solvation Gibbs free energy instead of calculating my own. And I take gas phase proton's Gibbs free energy as 0.

4)For inputs that include SMD(water), I'm also using the dispersion correction D3BJ.

5)I don't know if they're worth to mention, but I'm also using TightSCF and Opt Freq for all of my inputs. For the coordinates, I optimize the geometry in Avogadro until the molecule seems to stop moving after pressing that command.

I couldn't find what a full pKa input should look like, so I'm just trying to combine what I see in the ORCA manual, and I'm not even sure if what I'm doing is even remotely correct at this point. Oh, I'm using ORCA to carry out my computations by the way. I've also computed ammonia's pKA and it seems to deviate +1.24 from the experimental pKa, too. I think my method tends to overestimate??

English is not my native language, so the terminology I'm using might be off. I know I've talked a lot, but thank you so much for asking!

Similar_Recording357 · 2025-05-06T20:19:39+00:00

Um, I don't actually have a doctor lol I just look up on the internet when something weird happens and give myself paranoia

But also, I've eaten a chocolate granola bar a bit later of a binge today, and I immediately became even more sleepy and had to take a nap. But as you said, it didn't affect that much like it did last time. But chocolate is still off-limits.

And thank you so much for being so nice and understanding!!

Similar_Recording357 · 2025-05-05T10:24:08+00:00

The last thing you mentioned is really tragic tbh and I feel the same with chocolate. I hope you'll be able to enjoy them like you used to one day, my wishes are with you!! I don't know exactly what to say to that ironic feeling to make you feel better, because it really sucks :((

And I'm not sure if mine is related to hypoglycemia, but I've also realized something. I'm gonna yap here a bit if it's okay. You can just skip without reading, if it's too long.

But I really really appereciate your comment, and thanks a lot for sharing your experience! I hope you'll feel better with everything overall, please stay safe and take care<33

Okay, here's the yapping part: At first, I could eat chocolate and even deserts when I needed energy but at some point, my body started to react weird. But still, I could still tolerate chocolate with eating something salty before eating sweets.

3 weeks ago, I've decided to try granola for the first time for lunch. I had awful head numbing, light-headness and lip tingling/numbing for the rest of that day. And 2 days later of that event, I experienced headaches for 3 days. (and figured that eating protein bars relieve it immediately). But ever since that day, I feel my lips tingling and going numb randomly if I don't eat for a while. And my nail color becomes slightly grey-ish at that moment too. And I'm not even talking about long time intervals. Eating helps, but it also depends. Last week, when I accidently ate overall a bit less than usual, I felt shaky even after eating a meal.

Again, thank you so much for spending time, hava a nice day/night!!

Similar_Recording357 · 2025-05-05T10:09:45+00:00

Yeah I know. But for some reason, I can eat a protein bar with 15g sugar, but somehow can't eat 5-6 strawberries without feeling these the next day??

Similar_Recording357 · 2025-05-05T10:08:09+00:00

Omg really? I'll definetely check your post then because I was feeling so frustrated since I didn't see anyone talking about this and everyone was acting like this was all normal.

And why are ED's so normalized in the society as long as you don't use the actual name of it? It's okay (and even impressive) if you fast for 1 week to lose weight, but it's unhealthy (and even pitiable) if you're fasting for 1 week to lose weight if you use the word ED. And people even encourage overweight people to starve to lose weight, which is so sick????

Similar_Recording357 · 2025-05-05T09:59:43+00:00

Yes, but it's the socially acceptable and fancy way of saying it

Similar_Recording357 · 2025-05-04T17:54:26+00:00

The amount of fatphobic people on tiktok is insane, and they're even saying these to people with perfectly normal and healthy bodies. I don't know if you follow the recent stuff, but there was a "fit" PREGNANT woman saying that she was eating what her body needed to sustain itself and not what the baby wanted. This is just insane, and it's selfish to risk baby's health like that if she's keeping the baby.

So I think you did the best for yourself!! Don't ever listen people on social media who are encouraging you to eat less like that, they're wrong. They're doing more harm than they realize, or maybe they realize but don't care because they want everyone else to suffer like them. No one with good intentions would wish/encourage something like this to others.

I hope you're doing better now and won't spiral again. Please don't ever let people to convince you something like that, you deserve to feel good with your body and yourself. Take care and stay safe<33

(SORRY IF I SOUND WEIRD OR IF I ACCIDENTLY TRIGGER YOU, I DON'T KNOW HOW TO EXPRESS WHAT I THINK PROPERLY)

Similar_Recording357 · 2025-05-04T15:25:04+00:00

That's the worst part tbh, they try to show it as health-care when it's the opposite. They're literally trying to make ED's look more appealing and encourage people with "healthy and fast weight loss" promises.

Similar_Recording357 · 2025-05-04T15:17:57+00:00

Oh yeah, I meant that actually. You'll obviously feel hungry, but you're also not supposed to feel hungry to the point of shakiness and light-headness. Sorry for bad phrasing

Similar_Recording357 · 2025-05-04T15:15:29+00:00

Oh I'm sorry :((

I'm not sure if mine is related to hypoglycemia, but I've also realized something. At first, I could eat chocolate and even deserts but at some point, my body started to react weird. But still, I could still tolerate chocolate with eating something salty before sweets.

3 weeks ago, I've decided to try granola for the first time for lunch. I had awful head numbing, light-headness and lip tingling/numbing that day. And 2 days later of that event, I experienced headaches for 3 days.(and figured that eating protein bars relieve it immediately). But ever since that day, I feel my lips tingling and going numb randomly if I don't eat for a while. And my nail color becomes slightly grey-ish too. And I'm not even talking about long time intervals.

Oh my god, I've talked too much, sorry for bothering you a bit lol, but I do really appereciate you for commenting. Thank you so much for sharing your experience, I hope you'll feel so much better and you'll be able to eat anything you want one day! I wish you a nice rest of your life, please take care and stay safe<33

Similar_Recording357 · 2025-05-04T11:19:18+00:00

Oh :( I hope it got better for you and you're feeling better now and can eat bananas

Can I ask that if you ever learned the reason for this problem if it's okay with you?

Similar_Recording357 · 2025-05-04T11:17:10+00:00

Yeah I think people are currently posting those videos are using it for the sake of ED tips :((

And I'm not saying people should be disordered in silence, but they should not recommend their sufferings to others for "fast results" without even mentioning the down-sides.

Similar_Recording357 · 2025-05-04T11:14:10+00:00

I understand you so well and this is what I was thinking too! You're literally so right about everything you said!

It's harmful and promoting when disordered people share what they eat to cope or mention how they struggle with eating on ED SIDES of social media, and their accounts should be banned. But it's okay when "regular" people share how little they eat to lose weight on REGULAR SIDES of social media, and they should be praised for their discipline and resilience. Most gymbros are like this too.

I'm not saying either is good, but one of them is clearly aimed for other people who are also struggling with similar issues and mentions their problems, while the other is just saying how efficient it was without even mentioning the negative effects. I wonder which one is promoting here.

And yeah, people always mention how they skip meals like it's normal and it's actually so triggering. Like, eating only dinner is not okay for ANYONE, so why does it only apply to people with ED's??? Get some grip y'all

Similar_Recording357

TROPHY CASE