User contributions for Rcp08

28 October 2008

• 17:0817:08, 28 October 2008 diff hist +1,773 N Talk:Mod:inorganic New page: == A few common problems == In the frequency calculation for BH3, some people have found that the symmetry of the molecule has changed from D3h to C3h. If you open your (text) input file,...

21 October 2008

• 13:1813:18, 21 October 2008 diff hist −256 Rep:Mod:rcp083 →BCl3
• 13:0413:04, 21 October 2008 diff hist +256 N Rep:Mod:rcp083 New page: == BCl3 == Optimised B-Cl bond distance 1.86592 Å Optimised Cl-B-Cl bond angle = 120° File type: .log Calculation type: FOPT Calculation method: RB3LYP Basis set: LANL2MB Energy: -69...