Difference between revisions of "Wolfeka"
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(Created page with "== NH<sub>3</sub> molecule == ===calculation table=== {| class="wikitable" |name of submitted log file|| KATW307_nh3opt1.log |- |molecule|| NH<sub>3</sub> |- |method|| RB3LYP...") |
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===Item table=== | ===Item table=== | ||
<pre> | <pre> | ||
| − | + | 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 | ||
| + | </pre> | ||
== Project molecule == | == Project molecule == | ||
Revision as of 01:41, 31 March 2026
NH3 molecule
calculation table
| name of submitted log file | KATW307_nh3opt1.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
