The Periodic Table

Martin - マーチン

05:31

@inɒzɘmɒЯ.A.M Where did you find that?

PH13

07:03

hello

Martin - マーチン

07:19

hello

PH13

how r u?

Martin - マーチン

I am quite well, thank you. How about you?

PH13

tired but else fine g

I need to create 2 good questions more and after that I need to ask a very bad question ...

Martin - マーチン

Hahaha... why ask a bad question?

PH13

there is a badge for removing your own bad question

i think

Martin - マーチン

07:22

Hahaha... you mean peer pressure?

PH13

yes

and I was curious about "Use the maximum 40 votes in a day" because I tried and did not get this far because I couldn't vote that much

and Disciplined is also one to get

Martin - マーチン

I need to check that...

PH13

that's for deleting a +3 score post

of your own

Martin - マーチン

ohhh... I have that

PH13

:O

Martin - マーチン

07:26

:D

Can't remember which post though... maybe I can look it up now that i am mod

PH13

I have a little new info on my mech ... well not on the mech but on the substances involved

Martin - マーチン

go ahead tell me...

PH13

i search the pictures to edit them

I'm sure you know about the fukui function stuff?

Martin - マーチン

the whuuuut????

PH13

ok xD

fukui function is about finding the sites where electrophilic and nucleophilic attacks are probable

there is something similar, the dual descriptor, that I calculated for both reacting molecules and also some bond order and charge stuff

Martin - マーチン

07:35

ahhh ok, I heard the name Fukui from FMOT, but never heard of this function

PH13

fmot?

Martin - マーチン

frontier molecular orbital theory

PH13

sure ...

Martin - マーチン

well, well, well... thank you windows -.-

I need a restart, I'll be back in hopefully only five minutes or so

PH13

machen sies so!

Martin - マーチン

07:50

operating in normal parmeters again :D

PH13

perfect

Martin - マーチン

Okay, now you need to eplain a little :D

what do I see there?

PH13

the charges are atomic dipole corrected hirshfeld charges

the dual descriptor shows where electrophilic attacks and nucleophilic attacks are preferred - the bigger the value the more probable

Martin - マーチン

Is the hydrazine planar?

PH13

nope

Martin - マーチン

07:54

good... it looks a bit planar

PH13

yeah, because the "orbitals" hide everything else xD

Martin - マーチン

haha there is always something wrong

PH13

the bond orders are fuzzy bond order (FBO), that's the "normal" thing and the other bond order is laplacian bond order (LBO) which can describe somehow the polarity of a bond as it depends on the integrated negative region between two atoms

Martin - マーチン

interesting, the first time I hear that too

PH13

that's because no one reads the papers from this chinese multiwfn-guy xD

Martin - マーチン

07:57

haha, true. How long has he been around?

PH13

not so long

but lbo was at least in j phys chem a

Martin - マーチン

I'll read that...

So what can we gather from the information then?

PH13

i hoped that there would be some insight about what will attack where to imagine a little bit better what to do ... but as it is there it seems that both don't want to mess up with each other.

but the N-Cl bond and both elements charges are interesting

chlorine has nearly no charge and the LBO is 0.3!

Martin - マーチン

Yeah, I guess you would expect something different...

PH13

at least the charges ...

Martin - マーチン

08:07

Have you considered calculating proton affinities?

PH13

do you know a sufficient method for that?

Martin - マーチン

Wait... I asked a question about that here ;)

PH13

perfect

Martin - マーチン

3

Q: Quotable Literature for the Enthalpy of a Proton

A proton obviously has no electronic energy, no vibrational and no rotational degrees of freedom. Therefore I think it is fair to assume, that $$H(\ce{H+})=\frac32\cdot \mathcal{R}\cdot T$$ holds for the translational degrees of freedom. I am looking for some quotable literature where they state ...

well it's not about the exact same problem, but that is how I do it ;)

PH13

on your comment to the answers comment here chemistry.stackexchange.com/questions/34078/… ... can't one argue with casscf csf percentages?

Martin - マーチン

08:15

ohhh... I still have to reply to that

Maybe you could

PH13

i mean .. those are "resonance structures"

and casscf calculates their weights that make the molecule in combining them

Martin - マーチン

but then you would have to know if the configurations correspond to a resonance structure

PH13

don't they somehow?

Martin - マーチン

They are just as localised as the complete MO picture

meaning not ;)

PH13

mkay

Martin - マーチン

08:17

so you would have to use some localisation scheme on each of the determinants and then look how well behaved in Lewis terms they are and then you can use the csf

Or you can just use VB theory and get everything for free ;)

It's the same approach, but it ensures that you are in fact treating resonance structures

PH13

then maybe nbo helps ... there is a tool that creates resonance structures out of nbo or nlmo (i'm not sure right now) and calculates their weights

Martin - マーチン

What I like to do when I talk about resonance structures, I use NBO to calculate different localisation schemes (with the choose option) and then look how good they agree with a Lewis structure

PH13

since some version there is an explicit command that does this for you, including export of a file with 2d- structures, i think

haven't done it for a while ... let's see

NATURAL RESONANCE THEORY ANALYSIS <-

References:
E. D. Glendening and F. Weinhold, J. Comp. Chem. 19, 593-609 (1998);
E. D. Glendening and F. Weinhold, J. Comp. Chem. 19, 610-627 (1998);
E. D. Glendening, J. K. Badenhoop, and F. Weinhold, J. Comp. Chem. 19, 628-646 (1998).

The natural resonance theory (NRT) module provides an analysis of molecular electron density (correlated or uncorrelated) in terms of resonance structures and weights. It also calculates measures of bond order and valency that are closely related to classical resonance theory concepts.

Martin - マーチン

which nbo version does that...

probably not the one that comes with gaussian, which would be 3.1

PH13

i guess not

I got NBO6 here

Martin - マーチン

08:27

lucky you... have the best NBO and a s*** gaussian ;)

PH13

woohoo ^^

NBO6 licence is mine, Gaussian's not

Martin - マーチン

You bought it yourself?

PH13

yes

not that expensive and I had a dumb minute

Martin - マーチン

I'll look it up and then I make my sensei buy it if i can find use for it in my project :D

Still waiting for a new AIMAll version...

PH13

^^

charge.wisc.edu/chemistry/order_nbo6.aspx

the most expensive one is about $800

that's nothing in comparison to other software packages

Martin - マーチン

08:42

true... but it also does so much less than other packages ;)

PH13

gg

but there is a big difference between vs 3 and vs 6

Martin - マーチン

yes I know...

well, I'll need to find something in my project, that I can only do with nbo6 but not with nbo3

But since you were talking about my comment I made, do you think I am wrong?

PH13

I'm not sure if there is a wrong or not on those things ... it was just another input

Martin - マーチン

Ahh okay ;)

PH13

08:58

who am I to mess up with more important people? ;)

Martin - マーチン

Everybody is equally important

and just because we do something longer, it does not mean we are doing it right ;)

PH13

but that you eventually know more about it

Martin - マーチン

After all, you had the absolutely correct idea when you said

51 mins ago, by PH13

on your comment to the answers comment here http://chemistry.stackexchange.com/questions/34078/the-lewis-structure-for-nco ... can't one argue with casscf csf percentages?

I might know more about it now, but that will certainly change, too.

And science need fresh brains, always, a steady stream of them, and you will be in that stream lol

PH13

yeah ... let's wait and see xD

Martin - マーチン

hihi....

done all the modding I am going to do today ;)

And it's almost feierabend

PH13

09:10

feierabend wie das dufted

Martin - マーチン

hahaha... I miss german commercials a tiny little bit

PH13

japanese commercials are weird

Martin - マーチン

Absolutely

but that is not the weirdest ;)

PH13

about japan?

Martin - マーチン

yes...

some shows are ridiculous

absolutely crazy

PH13

09:13

^^

Martin - マーチン

and the humour is... different

PH13

like?

Martin - マーチン

well they have those slapstick shows...

i don't understand much

unfortunately

PH13

maybe that's why it's not that funny?

Martin - マーチン

it's kind of a thing where they do some funny stuff, but they are not allowed to laugh and if they do, then they get slapped with a big gummy hammer or somthing similar

PH13

09:18

xD

Martin - マーチン

that stuff can be really ridiculous and it is kind of funny

PH13

it's like with monty python films ... they get better the more often you view them

Martin - マーチン

but that like all the time the same stuff

yeah timeless classics

and there is a lot of food stuff going on on tv

people going to differnt places in japan or the world and then they eat stuff and describe it

it's very interesting sometimes...

but it's still always the same... in germany that is probably also true, I never cared much about watching tv

PH13

it's better to care not much about tv here ... just crap

Martin - マーチン

also true... but I like heute show and Neo magazin royal and stuff like that

but i can watch that on the internet

PH13

09:23

yeah ... heute show is great ^^

we watch it every sunday at breakfast

Martin - マーチン

Haha, at breakfast, lol... good thing to wake up to

PH13

nbo6.chem.wisc.edu/new6_css.htm

here you can search what you need from the new stuff ;)

Martin - マーチン

Wow, cool... I already found something that looks nice in the title

PH13

which one?

Martin - マーチン

Natural Bond Critical Point (NBCP) Analysis

santiago

09:32

wow, i won't be editing anymore

PH13

@Martin-マーチン critical point analysis is always interesting. without NBO you can have a look at this stuff with multiwfn

Martin - マーチン

Why not?

@PH13 I use QTAIM with AIMAll

PH13

yeah, or like this xD

Martin - マーチン

I'll have a look at the multiwfn stuff though

maybe i can use it some of its features

Is it open source?

PH13

free yes ... open source ... I don't know ... I'll have a look

multiwfn.codeplex.com there is a source code tab

santiago

09:42

I would have preferred a less embarrassing not so public dressing down for a simple mistake, @Martin-マーチン

Martin - マーチン

GNU General Public License version 2

PH13

now I want to see about what you two are talking about

Martin - マーチン

@santiago I was just asking you nicely I believe, that you look out for titles, I was not critisising anything you did

And I encourage you to continue as you do and change a title when there is some nonsense in there

I did not want to come about off

or disturbing, sorry if I did

@PH13 Haha, Look at the very top of the website... it says CodePlexProject Hosting for Open Source Software

PH13

düdüdüm ... I might be kind of blind

touché

I'm doing NRT now for NCO- ... let's see what happens

Martin - マーチン

@PH13 Oh, that sound great, can't wait to see the results ;)

PH13

09:51

it's done ... xD

MP2=full/6-311+(2d) for geometry ... should be enough

Martin - マーチン

full?

PH13

"include all electrons"

equivalent to nofrozencore in ORCa

imo

Martin - マーチン

ahh okay

PH13

$\ce{N#C-O-}$ 65.93 %
$\ce{N^{-}=C=O}$ 30.17 %
$\ce{N^{2-}-C#O+}$ 3.00 %

Martin - マーチン

i use mp2 so seldom, i would have to look up most of the nomenclature

PH13

09:58

how are triple bonds? xD

for me it does work

Martin - マーチン

→ 3 messages moved to Trash

yeah I was playing with stupid things there

Interesting

PH13

then there is one with 0.9 % and four with 0.0 %

Martin - マーチン

@PH13 does it include octet violating structures?

Well I guess that answers it

PH13

let's see how these 5 look like

the 0.9 % one is funny

STR ! Wgt = 0.90%
LONE 3 4 END
BOND Q 1 2 END
END

oxygen with four lone pairs and a quadruple bond between C and N

Martin - マーチン

haha, beautiful :D

PH13

10:03

0.9 % !

not 0.0

that's hard

Martin - マーチン

true...

wow the wfn manual is like a million pages long...

PH13

the last one is again funny

Martin - マーチン

You are going to write an answer aren't you?

PH13

I'll see

on wfn manual: very good, though ... short explanation on everything that's implemented and the second half has for nearly every function an example

I'd like to have such a manual for every qc program

yeah ... I think I'll write an answer

and then I need reputation doubled for every chessboard square

Martin - マーチン

@PH13 haha... nice try

Rame o/!

PH13

10:13

1 million reputation!

Martin - マーチン

Haha... one of my fav films

inɒzɘmɒЯ.A.M

@Martin-マーチン o/ They usually call me MAR.

Or M.A.

And I found that proverb in an ELU question.

PH13

then, Orma ... how r u?

Martin - マーチン

What does it stand for?

inɒzɘmɒЯ.A.M

Kinda fine.

@Martin-マーチン I guess it has to do with being excessively bored and balls?

PH13

10:16

no one wanna hear story about balls here

Martin - マーチン

What? I dont get it... I always thought these were your initials lol

inɒzɘmɒЯ.A.M

BTW guys there's a new 25k privilege.

Martin - マーチン

link or it didn't happen

PH13

then I cannot see it ... the max here is listed as 20k

inɒzɘmɒЯ.A.M

32

Q: Proposed micro-privilege: site analytics

Remember when I asked a few months ago: Help us identify micro-privileges for top users? The idea was to be able to start rolling these out quickly and not take too much developer and designer time. In particular, the idea I suggested in the question, site analytics, should have been a quick turn...

feature-request moderator-tools privileges analytics

Oh wait. . .It's proposed.

But it's comin' this way!

Martin - マーチン

10:27

well, well... sounds nice

inɒzɘmɒЯ.A.M

But mods already have it; you should be meh.

Martin - マーチン

but it looks much nicer in that post

anyway, I don't really know what I should do with the information lol

santiago

@Martin-マーチン fine, but can the comment train be removed as it is now obsolete

inɒzɘmɒЯ.A.M

You're just trusted to know it.

Whoa @san what's going on?

santiago

nothing of anymore importance

inɒzɘmɒЯ.A.M

10:35

Well @Martin has an special allergy about buzzwords in titles. If he asked you to edit the title next time, well, he usually does that, and I see nothing wrong with it.

And he's gonna suspend me after that message ^

Martin - マーチン

@santiago It is done

I am not going to suspend anyone, why would I?]

But, what I will do is going into hibernation :D

inɒzɘmɒЯ.A.M

@Martin-マーチン Because I'm a really good user? Puppy eyes

Martin - マーチン

lol

PH13

what's our favorite nation? hibernation

Martin - マーチン

yes very true ;)

PH13

10:42

I'm doing casscf with NCO too ... that takes longer ...

inɒzɘmɒЯ.A.M

@PH13 Where's that?

PH13

it's hidden to iranian map books. part of the sanctions

inɒzɘmɒЯ.A.M

Burn the sanctions!

santiago

no need to go in hibernation, I'll be doing that

inɒzɘmɒЯ.A.M

Do it together for better results.

And then shave half of your mustache.

santiago

10:45

nah, I am doing so well on the site lately

inɒzɘmɒЯ.A.M

You only need a pundit to prove that.

santiago

i'll never get that

inɒzɘmɒЯ.A.M

I felt like that a while ago.

Chem.SE was rather a quiet place when I started regging.

santiago

nah, pundit is one of the many badges i'll never receive

inɒzɘmɒЯ.A.M

Why?

Because cheeseburgers?

santiago

11:05

realistically, i am not doing so well on the site lately

inɒzɘmɒЯ.A.M

Who says that?

You are.

santiago

anyway, that doesn't matter

santiago

11:23

looking at the badges - the only gold i am likely to receive is Fanatic (in 13 hours time)

inɒzɘmɒЯ.A.M

Yay!

@Santiago - Our next lunatic. . .I mean fanatic!

santiago

unlikely to achieve any more silver or bronze

inɒzɘmɒЯ.A.M

Me too.

santiago

I doubt i'd even get enlightened, necromancer, nice question/answer nor revival

inɒzɘmɒЯ.A.M

I've figured it's better not to look for badges.

They'll come when you ask/answer/edit/whatever.

santiago

11:28

i guess

well, I need to go to bed, it has been a crap day

and I am thoroughly glad it's over

inɒzɘmɒЯ.A.M

Me too.

But it's just 16:00 here.

inɒzɘmɒЯ.A.M

12:58

Nice answer @PH13!

PH13

he could have solved that by simple search ... but I thought that it didn't really sound like homework, so I answered

inɒzɘmɒЯ.A.M

I myself was a bit dubious whether it's a HW or not.

PH13

phew ... that doesn't make me the only one g

inɒzɘmɒЯ.A.M

@Todd don't waste your time editing crap. It's gonna get deleted anyway so no cigar.

Dear chatters, should we have a canonical all-in-one help new users meta Q/A thread? For more info, jump off a cliff, and ping M.A. in the air.

PH13

I'm not sure if new users directly dive into the meta things

inɒzɘmɒЯ.A.M

13:12

They don't.

We usually add a sea of links.

PH13

ok ^^

then do it

inɒzɘmɒЯ.A.M

It's scary, even for me.

Homework policy, formatting sandbox, meta Q on LaTeX tutorial etc etc.

Now instead, what about having the gist of them all in one thread?

PH13

yes, sounds logic

make it so

@inɒzɘmɒЯ.A.M youtube.com/watch?v=-ZxHAZChcYU

inɒzɘmɒЯ.A.M

Didn't I tell you to make that a reply ping so the link automagically appears?!

Picard - Make It So

►

PH13

my brain is like a sieve

inɒzɘmɒЯ.A.M

13:16

I don't have a brain.

Todd Minehardt

13:49

hi guys - will do in re: edit ;)

inɒzɘmɒЯ.A.M

o/ @Todd!

Yeah, so totally not worth your time.

Just saying.

Todd Minehardt

i love questions like that :)

yeah figured - low-hanging fruit. still working on my morning coffee...

inɒzɘmɒЯ.A.M

URGNNT NEED TIL SATURDAY NOW NOW PLZZ HALP TNX BAI!

Todd Minehardt

haha

i like how you can see the patterns of popular homework questions popping up here

inɒzɘmɒЯ.A.M

Well, that's what I gain from having reviewed 400 close votes, and 450 first posts.

[Emoticon for bragging]

Todd Minehardt

13:54

congrats on that ;0

;)

inɒzɘmɒЯ.A.M

Also having wasted time on kinda like 50 metas.

Seeing downvote whines etc.

> Why haz they downvote?

And it gets funnier when they don't even know it's called downvote:

> Why they down-rate?

Todd Minehardt

yeah, there's a lot of questionable understanding of things in general going on

on the upside, it's not like stack overflow, which is very aggressive

chemistry is a little more forgiving

inɒzɘmɒЯ.A.M

A little? >:-(

PH13

@inɒzɘmɒЯ.A.M is near raging

inɒzɘmɒЯ.A.M

I exploded.

PH13

13:59

@ToddMinehardt I like how the homework questions sound the same world wide

inɒzɘmɒЯ.A.M

You have to write something so it'd reply that user.

PH13

yeah yeah ... xD

maybe I can remember in near future

Todd Minehardt

what's that link (22841068)?

PH13

that was your post on the homework stuff

inɒzɘmɒЯ.A.M

@ToddMinehardt It's the reply to your message.

PH13

14:00

that would be highlighted if you scroll over my post on that

inɒzɘmɒЯ.A.M

But since it didn't contain any other text, it didn't convert into a ping thingy.

PH13

now see @ToddMinehardt

Todd Minehardt

gotcha

sorry for the confusion

inɒzɘmɒЯ.A.M

Nah, it's fun telling people how stuff works.

No wonder there's a site for that.

Todd Minehardt

and yes, the hw questions seem invariant

PH13

14:01

I wonder why there are so many indian guys ask questions

or arabian

bad educational system ... bad wikipedia ... no google?

Todd Minehardt

it also seems like there are a lot of typos or bad information in texts

like the post that just rolled in

PH13

I'd like to see a map with dots from where the questioners IP came

Todd Minehardt

that'd be interesting...i bet you're right in re: demographic.

PH13

we need the hard-fail tag

Todd Minehardt

and epic-fail

PH13

14:04

facepalm :D

inɒzɘmɒЯ.A.M

Another lesson: If you guys want tag stuff to appear taggy, do a [tag:something] so it'd become something.

PH13

facepalm

[tag:HALPFULZ Ramezani]

that doenst work :(

inɒzɘmɒЯ.A.M

halpfulz-ramezani

Tongue

PH13

Abishek, Dhruv ... names are kind of IP

now I only have to find out where those names come from

inɒzɘmɒЯ.A.M

India.

It always has to be India.

PH13

14:08

you maybe have heard them before ?

or is iran more like mohammed, sultan, etc.?

inɒzɘmɒЯ.A.M

Not Sultan.

Iranian names are mostly Arabic.

PH13

sorry ... sultan it turkish, right?

inɒzɘmɒЯ.A.M

I've seen so much Indian language barrier nuisances in SE, I know they're Indian.

@PH13 Yes.

PH13

so the indian wikipedia must be very bad

and google must be very uncommon

inɒzɘmɒЯ.A.M

Believe me, If SE bans Indians from using its sites, the number of downvote whines, abuses, socks etc. would reduce by a factor of ten.

Todd Minehardt

14:14

all the indian people i've worked with have been very sharp and well-spoken. that said, i think we're hearing from the masses who are not the cream of the crop

inɒzɘmɒЯ.A.M

No offense there good Indian dudes like @Fred, but it's a fact.

FWIW, chem.SE's biggest headache was Indian.

Todd Minehardt

former member?

inɒzɘmɒЯ.A.M

Nah, suspended now.

Todd Minehardt

nice

inɒzɘmɒЯ.A.M

Something tells me we're gonna run into some problem again around April 2016.

So chem and chat are heavens till then.

PH13

14:20

then he will be unbanned?

inɒzɘmɒЯ.A.M

Yeah. God bless us that day.

PH13

ok

what is FWIW?

inɒzɘmɒЯ.A.M

For What It's Worth

PH13

ok

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