View source for User:Yts15

'''Project molecule'''

{| class="wikitable" border="1"
|+ Summary of NH3
|-
| Name of Molecule || NH3
|-
| Calculation Method || RB3LYP
|-
| Basis set || 6-31G(d.p)
|-
| Final Energy E(RB3LYP) || -56.55776873 a.u. 
|-
| RMS gradient|| 0.00000485 a.u.
|-
| Point group || C3V
|}

The optimised N-H bond distance is 1.01798 and the optimised H-N-H bond angle = 105.741. 

<pre>

         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES

</pre>

<jmol><jmolApplet>
  <title>test molecule</title>
  <color>black</color>
  <size>200</size>
  <uploadedFileContents>N2_YTS15.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:N2_YTS15]]

The optimisation file is linked to [[Media:N2_YTS15.LOG| here]]