Difference between revisions of "Wolfeka"
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RMS Displacement 0.000001 0.000040 YES | RMS Displacement 0.000001 0.000040 YES | ||
</pre> | </pre> | ||
| + | |||
| + | ===Key bond distances and angles=== | ||
| + | {| class="wikitable" | ||
| + | |N-H bond distance|| 1.01797 | ||
| + | |- | ||
| + | |H-N-H bond angle|| 105.74433 | ||
| + | |} | ||
| + | |||
== Project molecule == | == Project molecule == | ||
Revision as of 01:52, 31 March 2026
Contents
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
Key bond distances and angles
| N-H bond distance | 1.01797 |
| H-N-H bond angle | 105.74433 |
