The Periodic Table

I know that I learned that and I probably could repeat it (with less accurate/professional words though) ... but somewhere I lack the deeper understanding of all this

Wildcat

12:45 PM

@PH13, but, I have to admit, my knowledge of post-HF methods is very primitive.

It has to be strengthen, but currently I don't have time. :(

PH13

so ... when I do r- resp. ro-ccsd/sto3g the $\sigma_{2p_z}$ is beneath the bonding $\pi$ orbitals

o/ @santiago

Wildcat

@PH13, well, just do ROHF/STO-3G.

PH13

but HF is just not right ... what's with all those electron electron repulsion stuff?

Wildcat

By the way, the notion of orbitals in post-HF methods is the matter of a good question. Maybe, I'll formulate it one day.

@PH13, yeah, but as far as I understand, the orbital picture you get in CCSD is basically one you have in the reference HF determinant.

PH13

hm

in hf it's above the bonding pi orbitals ...

but not for $\ce{N2-}$

santiago

12:59 PM

@PH13 yo

@Wildcat yo

PH13

woohoo ... a reaction :D

santiago

heh

so tired

PH13

why that?

Wildcat

:O

@santiago, meow!

santiago

exhausted

PH13

1:09 PM

@Wildcat so ... HF/STO-3G is the method of choice for the classical orbital stuff in those simple MO pictures, right?

santiago

@inɒzɘmɒЯ.A.M will be thrilled that I posted on Meta.SE

Wildcat

@PH13, yeah, so to speak.

PH13

1:26 PM

@Wildcat I don't get that picture from your answer, when I do it this way ;)

Wildcat

Here are MOs for N2 at RHF/STO-3G level

PH13

you will get the thorough picture in a few minutes

Wildcat

So, indeed, sigma is below pi

not like in the MO picture in the books

PH13

for "opt rhf/sto-3g" from li2 to f2

that's much funnier

Wildcat

well, then these picture are referred to a better level of theory

but who cares?

no wait

everything is fine

3 (sgg) is sigma_2s

4 (sgu) is sigma*_2s

then comes two pi orbitals

only then sigma_2pz

Where do you see the contradiction?

PH13

1:32 PM

N_2^- is different, not the normal

Wildcat

well

there is no N2- in the picture in my post

and wrt to the different MOs at HF and at CCSD level

I have no idea why this is the case

santiago

3

A: Way to thank the diamond moderators?

I am not a moderator, nor do I play one on TV. However, I have a bit of insight having being a candidate in an election, the motives for performing moderator duties are not for any particular reward, but to more actively ensure the continues success of the site(s) that they moderate. This is a m...

PH13

@Wildcat I know that. That's why I wanted to calculate it.

Wildcat

@PH13, well

at ROHF/STO-3G level the things just got mixed up for N2-

you have one pi orbital, then sigma, then another pi

XD

BUT

the energies of occupied orbitals are positive

so it's all crap :D

PH13

@Wildcat so?

ok

so then there is still the question how this picture was obtained

Wildcat

1:45 PM

let me check the matter more closely

PH13

or not ... because it's not for the anions

Wildcat

that is why

as i said they show only the simplest cases

simply because RHF/minimal basis level produces crap for almost anything

except for the simplest cases

:D

PH13

they should always write to pictures how they were obtained ... even in stupid school books where no one has to understand that

just that one can do it again

Wildcat

@PH13, these pictures were drawn by hands :D

take a look at your results

PH13

those are calc's by g09 and "drawn" in excel

Wildcat

1:57 PM

in reality

things are mixed up!

PH13

ah .. you mean the picture in your answer ... ok

Wildcat

yes, pictures in general chemistry books

santiago

9 upvotes already...

Wildcat

these are not even a semi-empirical level of theory

these are just drawings :D

PH13

but then why a) they draw a picture b) why they draw it wrong and c) (╯°□°）╯︵ ┻━┻

Wildcat

1:58 PM

@PH13, don't ask me! :D

PH13

that's bullshit .. I don't get that ...

Wildcat

XD

@santiago, where? :P

I want to see upboats!

santiago

here meta.stackexchange.com/a/262324/289879

Wildcat

@PH13, is your pic related to CC? or HF?

PH13

hf

hf/sto-3g

always "# opt hf/sto-3g"

this is also stupid but at least consistent

Wildcat

2:02 PM

aha, got it

yeah, you see even at HF level there is a COMPLETE MESS!

XD

PH13

that's what I would expect from hf

Wildcat

it will be even worse at post-HF level :D

Welcome to the real World

►

basically

santiago

so, @Wildcat - you like?

Wildcat

@santiago, yeah, I agree with what you said there.

Mods don't need a rep bonus, they have a different motivation.

santiago

exactly, and a rep bonus would dilute the effectiveness

Wildcat

2:07 PM

yeah, plus (as you mentioned) rep whores can jump on then on mods train

which is undesirable

to say the least

+1 :)

PH13

@Wildcat and also what's about this UC Davis stuff ... I never heard of it before I started to come to chem.se ^^

Wildcat

@PH13, that's a good wiki resource on chemistry.

The content is available under some CC license here which is nice.

chemwiki.ucdavis.edu

santiago

@Wildcat thank you! just got the enlightened!

Wildcat

@santiago, my pleasure.

@santiago, btw, OP mentioned

"rep is a measurement of how much we trust an user"

But what the official point of view on what rep measures?

I mean is it mentioned anywhere?

santiago

i am getting close to a reversal

Wildcat

2:13 PM

:D

OK, find it

stackoverflow.com/help/whats-reputation

Reputation is a rough measurement of how much the community trusts you

:D

rough is the keyword

IMHO

santiago

true - but many see it in a non-constructive manner

Wildcat

typical humans :D

santiago

lol

you know, being in the 'background' is not so bad at all

Wildcat

62

Q: Can't track Tag Badges without 20k rep?

This is a repost of my earlier answer (25 votes) on the New Profile feedback master list. According to Oded's edit, that thread has been abandoned and we should raise our issues through the usual channels. As that issue went unaddressed... I was dismayed to find that badge progress is unavaila...

this is the stupidest "feature" of Stack Exchange network currently

Only for 20k+ rep, seriously?

I don't want to track these stupid (though funny) non-tag badges.

PH13

2:28 PM

@Wildcat you use Avogadro?

Wildcat

@PH13, from time to time.

PH13

there might be a new version in the end of august ... be excited

Wildcat

:O

Avogadro 2, you mean?

PH13

no 1.2

Wildcat

OK

PH13

2:34 PM

avogadro 2 is in the far future, i guess

colorado?

Wildcat

:D

Chat will be moving to Colorado in a few minutes.

Ahaha!

PH13

will there be enough gold for all?

Wildcat

Сinch up your seat belt!

Loong

We will begin failover preparations in about 30 minutes: http://stackstatus.net/post/126135656099/data-center-failover-august-8-2015

Tweeted by StackStatus on August 8, 2015 at 1:29 PM

Wildcat

We're moving to Colorado!

PH13

2:39 PM

failover ? xD

so there we are?

Loong

We are moving services over to Denver starting now - Chat is first up.

Tweeted by StackStatus on August 8, 2015 at 2:42 PM

PH13

welcome to denver, co

Loong

Mile High City – that makes me dizzy

Wildcat

They have a hockey team! =^.^=

So, guys, how do you feel after teleportation? :D

PH13

chat is way better now

Wildcat

2:48 PM

:O O'RLY?

PH13

harder, better, faster, stronger ...

santiago

lol

sites are down - won't be lon

g

PH13

wont be @Loong

this doesn't get old

santiago

hardy ha ha ha ha

Loong

hm

PH13

2:50 PM

♦♥

santiago

i wonder i I'll get the reversal

Wildcat

@santiago, reversal from Colorado? :D

santiago

lol

Loong

We are bringing all properties back to read/write now.

Tweeted by StackStatus on August 8, 2015 at 2:56 PM

santiago

meta.se is back

hey @Loong you'll like this meta.stackexchange.com/a/262324/289879

PH13

3:00 PM

@Wildcat rethink those red dots

Loong

@santiago I have seen it.

PH13

px and py ones should be $\pi$, not?

santiago

that feature request was naive

Wildcat

@PH13 why? :O

santiago

enlightened badge....boom!

Wildcat

3:09 PM

@santiago, so, things are going well in Colorado. :D

santiago

lol

PH13

@Wildcat sigma px and sigma py should be pi px and pi py, not?

Wildcat

@PH13, yeah, well, but it is sigma p_z

which you marked in red

PH13

@Wildcat sigma pz is correct

ok .. then it's too small over here ... looks like x xD

Wildcat

agree

PH13

3:18 PM

and I think that dict.cc/?s=specie is not what you meant

sry ... translate.google.com/?tl=ru#en/ru/specie

Wildcat

true, species, of course

PH13

at least one point where I was right xD

inɒzɘmɒЯ.A.M

3:53 PM

OMG! @PH13 was right today? I think I need to leave . . .

santiago

HEY @inɒzɘmɒЯ.A.M - I got an Enlightened on Meta.SE and are 6 away from a Reversal

inɒzɘmɒЯ.A.M

5 away.

Congrats!

santiago

woot

!

inɒzɘmɒЯ.A.M

I think you're also 35 away from a mortarboard, right?

santiago

about 8 away

inɒzɘmɒЯ.A.M

3:58 PM

Yay!

santiago

i wrote another answer on meta

inɒzɘmɒЯ.A.M

Gimme the link, get the mortarboard.

Loong

meta.stackexchange.com/help/badges/50/mortarboard?userid=289879

santiago

woohoo!

I have got 2 bronze and a silver from the answer so far

@inɒzɘmɒЯ.A.M the other one is meta.stackexchange.com/a/262321/289879

inɒzɘmɒЯ.A.M

Imagine what I got from my top answer.

@santiago Darn, why do you get to see and answer stupid proposals?! <rant>

But hey, remind me to upcoat it tomorrow, if I upcoat you now you gain no rep.

santiago

4:04 PM

lol feature requests are funny sometimes

PH13

4:31 PM

inɒzɘmɒЯ.A.M

Hah! Batman isn't just Techy, he's nerdy too.

Loong

4:49 PM

ST:TNG - From suck to blow.

►

PH13

common mistake, sir

@Loong die nukemap geht inzwischen wieder ..,

Loong

@PH13 nice

PH13

@inɒzɘmɒЯ.A.M as the iran will build it's own nuclear weapons, you can try it here first until it will happen nuclearsecrecy.com/nukemap

inɒzɘmɒЯ.A.M

I'll try it here on The Periodic Table, see if it really blows stuff up like in movies.

Loong

We will be taking Data Exploer offline for a few minutes to move things over.

Tweeted by StackStatus on August 8, 2015 at 4:56 PM

Exploer?

Exploder!

PH13

4:58 PM

xD

inɒzɘmɒЯ.A.M

It usually explodes when I open it in a new tab, so!

Wildcat

@PH13, thx for the link. :D

PH13

it says "52.2 mio detonations and counting"

Wildcat

Estimated fatalities: 2,470,300 Estimated injuries: 3,019,340

PH13

better there as in real live

Wildcat

5:01 PM

Not bad, not bad!

PH13

yout tried the tsar bomb with 100 Mt?

Wildcat

of course XD

and on Washington, D.C. :D

PH13

and try to change surface vs ground detonation ... that's interesting

now ... I nuked my hometown here xD

inɒzɘmɒЯ.A.M

Hah!

What did you eat for lunch?

PH13

no lunch on saturdays

inɒzɘmɒЯ.A.M

5:05 PM

Oh, it's fingernails on Saturday?

But then, that'll make your nuclear bomb weak @PH13.

PH13

that will make me weak, but not my nuclear bomb

Wildcat

Oh, man, now I have more rep on Chem.SE than on SO!

IT HAPPENED! :D

PH13

:D

inɒzɘmɒЯ.A.M

Whee!

PH13

congrats

concats

Wildcat

5:07 PM

:)

Loong

5:23 PM

The Stack Exchange Data Explorer is back online from Denver.

Tweeted by StackStatus on August 8, 2015 at 5:20 PM

PH13

what is the SE Data Exploder?

inɒzɘmɒЯ.A.M

@PH13 Hell.

data.stackexchange.com

Basically, it's where you go to obtain info you couldn't have obtained otherwise.

PH13

interesting

inɒzɘmɒЯ.A.M

6:27 PM

Hey square!

bon

Hey molecule friend

inɒzɘmɒЯ.A.M

How're you doing?

Sorry, @PH13 doesn't feel so energetic anymore.

He released some of his energy in a nuclear blast.

PH13

w00t?

xD

Wildcat

daysoftheyear.com/days/international-cat-day

PH13

chemistry.stackexchange.com/questions/34845/… seems to be better to not listen to everything in school ... I never had any questions about such stuff as it is simply to ~~stupid~~ useless to care about in school ...

inɒzɘmɒЯ.A.M

6:34 PM

In Soviet Russia, cats have a day for you.

PH13

@Wildcat are you sitting in your box?

Wildcat

@PH13, yeap, in a TV box. :D

PH13

purrfect

cat trap

inɒzɘmɒЯ.A.M

@Wild I'm wondering what you were doing that made you look like this when you looked at the camera:

Wildcat

@inɒzɘmɒЯ.A.M, whatever you found, human, that was not me! :D

inɒzɘmɒЯ.A.M

6:40 PM

I wonder if that thing they found was in their fridge or what.

@Bon I hear the newest rules of IUPAC favor chain length over saturation.

bon

@inɒzɘmɒЯ.A.M Sooo what would be the correct name?

inɒzɘmɒЯ.A.M

Haven't read it carefully, but I think it doesn't differ in this case.

It's a cyclo- after all.

PH13

and why is there no 1 in pent-1-ene?

inɒzɘmɒЯ.A.M

And rules later than 1993's are non-existent in shtoopid Indian textbooks after all.

@PH13 Cuz that's the correct form.

PH13

@inɒzɘmɒЯ.A.M show me

inɒzɘmɒЯ.A.M

6:48 PM

A rabbit?

PH13

why this is correct

inɒzɘmɒЯ.A.M

@PH13 I said yours is correct. Show me why.

PH13

I thought you were against me :D

inɒzɘmɒЯ.A.M

I am, but surprisingly, not in this case.

PH13

woohoo

inɒzɘmɒЯ.A.M

6:53 PM

SURPRISINGLY

PH13

I have to water some flowers ... cu later

inɒzɘmɒЯ.A.M

Bases are harmful to plants.

Loong

8:01 PM

We have some performance degredation we will be tracking down tonight, but all services are live from Denver. Have a good day everyone!

Tweeted by StackStatus on August 8, 2015 at 7:58 PM

inɒzɘmɒЯ.A.M

They've dun goofed.

bon

@Loong Thanks for finding this. That same problem has been asked about so many times

Loong

@bon Yes, I guess I have answered such questions twice and linked to the answers two or three times myself.

Furthermore, these two questions are virtually duplicates:

2

Q: Which is the correct name: 2,3-dimethyl cyclopentene or 1,5-dimethyl cyclopentene?

According to the lowest locant rule, 2,3-dimethyl cyclopentene should be the correct IUPAC name as the sum of the locants of the substituents(2+3=5) of 2,3-dimethyl cyclopentene is lower than the sum of the locants of the substituents(1+5=6) of 1,5-dimethyl cyclopentene. But my book says that t...

organic-chemistry nomenclature

4

Q: 1,6-dimethylcyclohexene and 2,3-dimethylcyclohexene

Is there a difference between these two molecules? If so how does one tell? What is the correct nomenclature for cycloalkenes? I know that the double bond is assumed to be between C1 and C2 but why can't we number a cyclohexene to get 2,3? Is it because a lower sum is not preferred but simply lo...