User contributions for Lhl17

18 February 2019

• 10:1810:18, 18 February 2019 diff hist +183 Lhl17molmod2 No edit summary
• 10:1710:17, 18 February 2019 diff hist +22 N File:LOUISELI NH3 OPTF POP.LOG Optimised NH3 molecule current
• 10:1210:12, 18 February 2019 diff hist +729 N Lhl17molmod2 Created page with "NH3 What is the molecule? NH3 What is the calculation method? RB3LYP What is the basis set? 6-31G(d,p) What is the final energy E(RB3LYP) in atomic units (au)? -56.55776873 W..."
• 09:1709:17, 18 February 2019 diff hist +550 N Lhl17mm2 Created page with "We expect to see: key information about the calculation, such as method (eg B3LYP) basis set (eg 6-31G(d,p) and symmetry (eg C3v) the Item table copied and pasted into your wi..." current