From owner-chemistry@ccl.net Mon Nov 19 06:34:00 2012 From: "Marcel Swart marcel.swart+*+icrea.cat" To: CCL Subject: CCL: DFT2012 results are in Message-Id: <-47888-121119062638-25568-nyLsWK86zf6yHin+yjOKHQ-.-server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_68804639-EAFC-44BA-AF7B-076C0B8F7BF4" Date: Mon, 19 Nov 2012 12:26:20 +0100 Mime-Version: 1.0 (Mac OS X Mail 6.2 \(1499\)) Sent to CCL by: Marcel Swart [marcel.swart^-^icrea.cat] --Apple-Mail=_68804639-EAFC-44BA-AF7B-076C0B8F7BF4 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Dear all, the results for the DFT2012 online popularity poll are now available: http://www.marcelswart.eu/dft-poll/index.html As in previous years, we held a poll between June 1 and October 1 to assess the preferences of the computational chemistry and physics communities regarding density functionals. The aims of this poll were:=20= (i) to probe the =93preference of the community=94, i.e.,=20 setting up a ranking of preferred DFT methods;=20 and (ii) provide a compilation of the =93de facto quality=94 that=20 this implies for the =93average DFT computation=94. Marcel Swart Matthias Bickelhaupt Miquel Duran =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Facultat de Ci=E8ncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart]_[icrea.cat marcel.swart]_[udg.edu web http://www.marcelswart.eu vCard addressbook://www.marcelswart.eu/MSwart.vcf =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail=_68804639-EAFC-44BA-AF7B-076C0B8F7BF4 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 Dear = all,

the results for the DFT2012 online popularity = poll are now available:
http://www.marcelsw= art.eu/dft-poll/index.html
As= in previous years, we held a poll between June 1 and October = 1
to assess the preferences of = the computational chemistry and physics
communities regarding density = functionals. The aims of this poll = were: 
(i) to probe the =93preference of the = community=94, i.e., 
setting up a ranking = of preferred DFT methods; 
and = (ii) provide a compilation of the =93de facto quality=94 = that 
this implies for the =93average DFT = computation=94.

Marcel Swart
Matthias Bickelhaupt
Miquel Duran

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. = Marcel Swart

ICREA Research Professor at
Institut de Qu=EDmica = Computacional
Universitat de Girona

Facultat de = Ci=E8ncies
Campus Montilivi
17071 = Girona
Catalunya = (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mailmarcel.swart]_[icrea.cat
marce= l.swart]_[udg.edu
web
http://www.marcelswart.eu

vCard
addressbook://www.mar= celswart.eu/MSwart.vcf
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D




= --Apple-Mail=_68804639-EAFC-44BA-AF7B-076C0B8F7BF4-- From owner-chemistry@ccl.net Mon Nov 19 20:09:01 2012 From: "Qingyou zhang zhqingyou*henu.edu.cn" To: CCL Subject: CCL: where a database of specific rotation can be found Message-Id: <-47889-121119095652-7986-D4wf5evuzSHrKN9jYUzeHQ]*[server.ccl.net> X-Original-From: "Qingyou zhang" Date: Mon, 19 Nov 2012 09:56:49 -0500 Sent to CCL by: "Qingyou zhang" [zhqingyou%x%henu.edu.cn] Dear CCL subscribers, Does anyone knows one or several databases of specific rotations? Thanks! Sincerely, Qingyou Email: zhqingyou _ henu.edu.cn