Rep:Mod:comp chem lab testpage2

Example of data required for each molecule

Ammonia

ie a title

B3LYP/3-21G level

ie the computational level and basis set

ie copy of the summary table image

 Item               Value     Threshold  Converged?
 Maximum Force            0.000056     0.000450     YES
 RMS     Force            0.000030     0.000300     YES
 Maximum Displacement     0.000136     0.001800     YES
 RMS     Displacement     0.000068     0.001200     YES
<pre>
''ie the Item table in pre tags''

Frequency analysis log file [[Media:nh3_frequency.log| nh3_frequency.log]]

''ie a link to your log file''

<pre>
 Low frequencies ---  -29.1845  -27.0206  -27.0196    0.0008    0.0022    0.0076
 Low frequencies ---  763.1907 1745.2285 1745.2285

ie the low frequencies lines in pre tags

optimised ammonia molecule

ie your jmol image