From owner-chemistry@ccl.net Thu Apr 17 02:32:00 2025 From: "Frank Jensen frj(_)chem.au.dk" To: CCL Subject: CCL: 19F NMR calcuations- Basis set recommendations in ORCA Message-Id: <-55303-250417023100-11276-f4LV2Dbs3gGyu38QZflnmg[]server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_DU2PR01MB7914CC2351304AFF29FA00AC9CBC2DU2PR01MB7914eurp_" Date: Thu, 17 Apr 2025 06:30:44 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj]-[chem.au.dk] --_000_DU2PR01MB7914CC2351304AFF29FA00AC9CBC2DU2PR01MB7914eurp_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 cGNTc2VnLTMgc2hvdWxkIGdldCB5b3UgdmVyeSBjbG9zZSB0byB0aGUgYmFzaXMgc2V0IGxpbWl0 LCBmb3IgYW5pb25zLCBhdWctcGNTc2VnLTMgaXMgbGlrZWx5IHRvIGJlIChzbGlnaHRseSkgYmV0 dGVyLiBUaGVzZSBiYXNpcyBzZXRzIGJ5IGNvbnN0cnVjdGlvbiBoYXZlIHRoZSBwb2xhcml6YXRp b24gYW5kIGRpZmZ1c2UgZnVuY3Rpb25zIHJlcXVpcmVkIGZvciBhIFFaUCBxdWFsaXR5IGJhc2lz 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Apr 2025 09:48:37 +0200 MIME-Version: 1.0 Sent to CCL by: "Martin Kaupp (lokal)" [martin.kaupp-#-tu-berlin.de] --------------H0uH0y01K0CX3tSYxTW01qsD Content-Type: text/plain; charset="UTF-8"; format=flowed Content-Transfer-Encoding: 8bit Dear Alex, Regarding the best functionals, I suggest to take a look at the recent, so far most extensive coupled-cluster-based NS372 benchmark of main-group shieldings/shifts, which also includes 47 19F nuclei: DOI: 10.1021/acs.jctc.1c00919. For example, Table 6 lists the 10 best-performing functionals for the shifts of each nucleus, including 19F. Berst regards, Martin Am 16.04.2025 um 21:19 schrieb Alexander Hoepker achoepker^gmail.com: > 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 > > > -- Prof. Dr. Martin Kaupp Technische Universität Berlin Institut für Chemie Theoretische Chemie Sekr. C 7 Strasse des 17. Juni 135 D-10623 Berlin Gebäude C, Ostflügel, EG, Raum C 78 Telefon +49 30 314 79682 Telefax +49 30 314 21075 email:martin.kaupp%tu-berlin.de www:http://www.quantenchemie.tu-berlin.de/ --------------H0uH0y01K0CX3tSYxTW01qsD Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: 8bit

Dear Alex,

Regarding the best functionals, I suggest to take a look at the recent, so far most extensive coupled-cluster-based NS372 benchmark of main-group shieldings/shifts, which also includes 47 19F nuclei: DOI: 10.1021/acs.jctc.1c00919. For example, Table 6 lists the 10 best-performing functionals for the shifts of each nucleus, including 19F.

Berst regards,

Martin

Am 16.04.2025 um 21:19 schrieb Alexander Hoepker achoepker^gmail.com:
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



-- 
Prof. Dr. Martin Kaupp
Technische Universität Berlin 
Institut für Chemie 
Theoretische Chemie 
Sekr. C 7 
Strasse des 17. Juni 135 
D-10623 Berlin 

Gebäude C, Ostflügel, EG, Raum C 78
Telefon  +49 30 314 79682
Telefax +49 30 314 21075
email: martin.kaupp%tu-berlin.de
www: http://www.quantenchemie.tu-berlin.de/
--------------H0uH0y01K0CX3tSYxTW01qsD--