Difference between revisions of "Marshaluke"
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===Calculation Data=== | ===Calculation Data=== | ||
{| class="wikitable" | {| class="wikitable" | ||
| − | |Log file name|| LAM_OPT_NH3_POP. | + | |Log file name|| LAM_OPT_NH3_POP.LOG |
|- | |- | ||
|Molecule|| NH<sub>3</sub> | |Molecule|| NH<sub>3</sub> | ||
Revision as of 03:38, 7 April 2025
Contents
NH3 Molecule
Calculation Data
| Log file name | LAM_OPT_NH3_POP.LOG |
| Molecule | NH3 |
| Method | RB3LYP |
| Basis Set | 6-31G(d,p) |
| Final Energy | -56.557769 |
| RMS Gradient | 1.53e-07 |
| Point Group | C3v |
Item Table
Item Value Threshold Converged?
Maximum Force 0.000000 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000003 0.000060 YES
RMS Displacement 0.000001 0.000040 YES
Optimised Structure Image
Jmol Rotateable Structure
logfile: Media:LAM_OPT_NH3_POP.LOG
Optimised NH Molecule |
Important Geometric Parameters
Optimised bond angle and distance for NH3
r(N-H)=1.02Â
θ(H-N-H)=106°
