Difference between revisions of "Marshaluke"
Jump to navigation
Jump to search
MergedUsers (talk | contribs) |
MergedUsers (talk | contribs) |
||
| Line 25: | Line 25: | ||
RMS Displacement 0.000001 0.000040 YES | RMS Displacement 0.000001 0.000040 YES | ||
</pre> | </pre> | ||
| + | |||
| + | ===Optimised Structure Image=== | ||
| + | [[File:LAM_NH3_OPTF.png|150px]] | ||
==Project Molecule== | ==Project Molecule== | ||
Revision as of 03:24, 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
