Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
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1 Calculating Accurate Proton Chemical hifts of rganic Molecules with Density Functional Methods and Modest Basis ets Rupal Jain,, # Thomas Bally,, * and Paul Rablen $, * Department of Chemistry, University of Fribourg, C-17 Fribourg, witzerland and Department of Chemistry, warthmore College, warthmore, PA upporting Information 1. Complete Reference 3 (Gaussian program) The 8 Molecules in the test set (cf. Reference 13) Results of calculations of 1 MR chemical shifts, molecules of the "probe set" Regression plots for GIA WP4/cc-pVDZ CRF, ACD, and ChemDraw istograms showing error distributions for different methods...7 ote: - A complete Gaussian input to run a set of calculations on the entire test set is provided separately as a text file - Excel spreadsheets with the raw data and their statistical workup, both for the test set and the probe set, are also provided as a separate part of the upporting Information The above files are contained in the zip archive "MR_Data.zip". University of Fribourg. Thomas.Bally@unifr.ch # Current address: IIT Bombay, India $ warthmore College, prablen1.swarthmore.edu 1
2 1. Complete form of Reference 29 (Gaussian program): M. J. Frisch, G. W. Trucks,. B. chlegel, G. E. cuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K.. Kudin, J. C. Burant, J. M. Millam,.. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. calmani,. Rega, G. A. Petersson,. akatsuji, M. ada, M. Ehara, K. Toyota, R. Fukuda, J. asegawa, M. Ishida, T. akajima, Y. onda,. Kitao,. akai, M. Klene, X. Li, J. E. Knox,. P. ratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. tratmann,. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. chterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. alvador, J. J. Dannenberg, V. G. Zakrzewski,. Dapprich, A. D. Daniels, M. C. train,. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. rtiz, Q. Cui, A. G. Baboul,. ifford, J. Cioslowski, B. B. tefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al- Laham, C. Y. Peng, A. anayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Rev E.1, Gaussian, Inc., Wallingford CT, 24. 2
3 2. The 8 Molecules in the test set (cf. Reference 12), in the order in which they appear in the Excel spreadsheets that contain the full set of results (supplied as part of the upporting Information, cf. p. 1). C 3 3 C 3 C 3 C 3 C 3 C 2 C 3 C 3 C C 3 3 C C 3 C C C 3 C 3 C 2 3 C i 3 C C 3 3 C 3 C C 3 3 C C 3 C C 3 C C 3 C 3 3 C C 3 C 3 3 C 3 C C 3 3 C C 3 3C C 3 3 C 2 3 C 3 C C 3 C 3 C C 3 3 C C 3 (continued on next page) 3
4 The 8 Molecules in the test set (cf. Reference 12), continued 3 C C 3 3 C C 3 3 C C 3 3 C C 3 C 3 C C 3 3 C 3 3 C C 3 C C 3 3 C C 3 3 C 3 C C 3 F 2 C 3 C 3 C 3 C 3 A complete Gaussian input to run a set of calculations on the entire test set is provided as a separate part of the upporting Information. 4
5 3. Results of calculations of 1 MR chemical shifts, molecules of the "probe set" method a functional b basis set c CRFd rms error (unscaled) rms error (scaled) e rms error (test set) GIA WP4 cc-pvtz yes GIA WP4 aug-cc-pvdz yes GIA WP4 cc-pvdz yes GIA WP G(d,p) yes GIA WP4 6-31G(d,p) yes GIA WP4 6-31G* yes GIA WP4 cc-pvtz no GIA WP4 aug-cc-pvdz no GIA WP4 cc-pvdz no GIA WP G(d,p) no GIA WP4 6-31G(d,p) no GIA WP4 6-31G* no GIA B3LYP cc-pvtz yes GIA B3LYP aug-cc-pvdz yes GIA B3LYP cc-pvdz yes GIA B3LYP G(d,p) yes GIA B3LYP 6-31G(d,p) yes GIA B3LYP cc-pvtz no GIA B3LYP aug-cc-pvdz no GIA B3LYP cc-pvdz no GIA B3LYP G(d,p) no GIA B3LYP 6-31G(d,p) no a Method for calculating chemical shieldings (see "Methods" section); b B3LYP and WP4 are hybrid functional, c The basis sets are denoted by their corresponding keywords in Gaussian; pvdz and 6-31G denote doble zeta, pvtz a triple-zeta basis sets; d "yes" means that chloroform was included as a solvent in a PCM-CRF calculation, "no" refers to gas-phase calculations; e scaled chemical shift δ = (intercept - isotropic magnetic shielding) / slope; 5
6 6
7 GIA/B3LYP/aug-cc-pvDZ in C 3 in the gas phase rms error:.16 /.133 ppm B3LYP/aug-cc-pvDZ GIA CGT rms error:.133 /.139 ppm WP4_aug-ccpVDZ_scrf WP4_aug-ccpVTZ_scrf rms error:.13 /.113 ppm pp m ppm ppm
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