New answers tagged computational-chemistry
5
votes
Accepted
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 ...
1
vote
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 ...
Top 50 recent answers are included
Related Tags
computational-chemistry × 1067quantum-chemistry × 352
software × 167
theoretical-chemistry × 156
physical-chemistry × 118
density-functional-theory × 114
organic-chemistry × 56
cheminformatics × 45
basis-set × 44
molecular-orbital-theory × 41
molecular-dynamics × 38
molecular-structure × 35
orbitals × 32
electronic-configuration × 29
intermolecular-forces × 28
spectroscopy × 27
molecular-mechanics × 27
inorganic-chemistry × 23
reference-request × 23
thermodynamics × 22
reaction-mechanism × 21
biochemistry × 21
ab-initio × 19
energy × 16
bond × 15