MMS4518
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NH3 molecule
Calculation method: B3LYP
Basis set: 6-31G(d,p)
Point group: C3V
Final energy E(RB3LYP): -56.55776873 a.u.
RMS gradient: 0.00000485 a.u.
optimised N-H bond distance: 1.02 A
optimised H-N-H bond angle: 106°
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
NH3 molecule |