Difference between revisions of "Wolfeka"
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===Optimised molecule image=== | ===Optimised molecule image=== | ||
| − | [[File:KATW | + | [[File:KATW nh3opt1finalimage.png]] |
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== Project molecule == | == Project molecule == | ||
Revision as of 02:07, 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 |
Optimised molecule image
