Rep:Mod:comp chem lab testpage

Test wiki page for the second year comp chem lab

EX₃ Section

BH₃

Computational Level and Basis Set: B3LYP/3-21G level

         Item               Value     Threshold  Converged?
 Maximum Force            0.000011     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.000042     0.001800     YES
 RMS     Displacement     0.000021     0.001200     YES