From owner-chemistry@ccl.net Tue Feb 7 07:59:01 2012 From: "phamphat tan phamptan864_+_yahoo.com.vn" To: CCL Subject: CCL: breaking C-Br bond Message-Id: <-46254-120206224618-20648-MctfRSDE1MLE+QRot1W6wg],[server.ccl.net> X-Original-From: phamphat tan Content-Type: multipart/alternative; boundary="763703126-154074899-1328586368=:65097" Date: Tue, 7 Feb 2012 11:46:08 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: phamphat tan [phamptan864(~)yahoo.com.vn] --763703126-154074899-1328586368=:65097 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Sir,=0AWould you like to gelp me a problem following:=0AI opt tertbuth= ylbromur (Me)3C-Br in H2O from formular be optimized in gas phase with keyw= ords: =0A=0A# opt b3lyp/6-31+g(d) scrf=3D(solvent=3Dwater) nosymm geom=3Dco= nnectivity=0Ascf=3Dtight=0A0 1=0AThe program normally ended, but open file = .out the structure was broken C-Br bond.=0AThanks=0ABest regards.=0A --763703126-154074899-1328586368=:65097 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Sir,
<= div>Would you like to gelp me a problem following:
I opt tertbuth= ylbromur (Me)3C-Br in H2O from formular be optimized in gas phase with keyw= ords:
# opt b3lyp/6-31+g(d) scr= f=3D(solvent=3Dwater) nosymm geom=3Dconnectivity
scf=3Dtight
<= span style=3D"font-weight: bold;">0 1
The pro= gram normally ended, but open file .out the structure was broken C-Br bond.=
Thanks
Best regards.
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