New answers tagged computational-chemistry
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SMARTS: distinguish between alcohol and carboxylic acid
The simplest change to make for your SMARTS pattern would be specifying the total degree of the attached carbon is 4 with "[#6X4][OX2H]". This is enough ...
- 666
1
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How to use dispersion correction with M06-2x in Gaussian 09 or 16?
It it possible to apply a zero-damped D3 dispersion correction to M06-2X results in Gaussian with the keyword emp=gd3. The parameters are: s6 = 1.0, sr,6 = 1.619, s8 = 0.00.
There are no empirical ...
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