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6:41 AM
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Q: bonding of oxygen and nitrogen

Balaji RavichandranThe magnesium (Mg) is easily boned with oxygen not with nitrogen, why? according to statements that oxygen has higher electronegativity its easily forms MgO but why not nitrogen as MgN?

electrochemistry bond computational-chemistry
 
 
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r/comp_chem
r/comp_chem
9:32 PM
Computational Chemistry: Optimization Job Converged but Keeps Iterating Anyway
posted on September 14, 2022 by /u/wpk0129

Hi all, I'm running a DFT optimization job in Gaussian 16 on a large (300 atom) host-guest complex (B3LYP/6-31+G*). It's taken quite a while, but all four convergence criteria (Max. Force, RMS Force, Max. Displacement, RMS Displacement) are now satisfied. When I open up the log file, it says "YES" under "Converged?" for all four. However, rather than terminating the…

 

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