From owner-chemistry@ccl.net Wed Apr 16 17:05:01 2025 From: "Alexander Hoepker achoepker^gmail.com" To: CCL Subject: CCL: 19F NMR calcuations- Basis set recommendations in ORCA Message-Id: <-55302-250416151931-20990-Q/GEDb3XjfzlBllfq5urCA * server.ccl.net> X-Original-From: Alexander Hoepker Content-Type: multipart/alternative; boundary="000000000000b7bef30632ea2965" Date: Wed, 16 Apr 2025 15:19:13 -0400 MIME-Version: 1.0 Sent to CCL by: Alexander Hoepker [achoepker- -gmail.com] --000000000000b7bef30632ea2965 Content-Type: text/plain; charset="UTF-8" Dear CCL subscribers, For the DFT NMR chemical shift calculation of per- and polyfluorinated acids, often with multiple fully fluorinated contiguous chains as in the case of perfluorooctanoic acid, I wanted to get some guidance from the community on what particular basis sets to include to determine the chemical shift difference between the neutral and negatively charged form in water. We are currently finding that the best performing DFT functionals are TPSSh, MO6-2X and wB97M-V in combination with pcSeg-3 basis sets. What options would you recommend to examine for this basis set? (Diffuse functions, polarization, solvent continuum for water, dispersion correction etc.) Perhaps there are other basis sets altogether you could recommend? Thank you very much in advance! -Alex -- Alexander Hoepker Senior Research Scientist RENEW Institute University at Buffalo Buffalo, NY-14260 --000000000000b7bef30632ea2965 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear CCL subscribers,

For th= e DFT NMR chemical shift calculation of per- and polyfluorinated acids, oft= en with multiple fully fluorinated contiguous=C2=A0chains as in the case of= perfluorooctanoic acid, I wanted to get some guidance from the community o= n what particular basis sets to include to determine the chemical shift dif= ference between the neutral and negatively charged form in water.

We are currently finding that the best performing DFT funct= ionals are TPSSh, MO6-2X and wB97M-V in combination with pcSeg-3 basis sets= .

What options would you recommend to examine for = this basis set? (Diffuse functions, polarization, solvent continuum for wat= er, dispersion correction etc.)
Perhaps there are other basis set= s altogether you could recommend?

Thank you very m= uch in advance!
-Alex
--
Alexander Hoepker
<= font color=3D"#000000" face=3D"arial, helvetica, sans-serif" size=3D"2">Sen= ior Research Scientist
RENEW Institute
Univer= sity at Buffalo
Buffalo, NY-14260

=


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