The xyz files for all of the transition states used are listed below. The geometries were originally obtained in [Chem. Sci. 5, (2014) 2057-2071] by Rzepa and co-workers. The authors of that study used B3LYP-D3 in the TZVP basis plus a conductor-like polarizable continuum model (CPCM) with a dielectric for dimethyl sulfoxide (46.826) in the transition state searches used to generate these structures. Additionally, the equilibrium geometries for the reacting benzaldehyde and proline intermediate are included at the bottom. These geometries were optimized at the same level of theory as the corresponding transition states. ==> RR_ENT-SYN_1.xyz <== 45 O -2.0908035323 -2.3227178828 -0.1368014896 H -0.9836284831 -1.810708601 -0.7442700753 O -3.4468885475 -2.089599324 1.6228714968 C 0.766054874 -1.351765097 -0.0463842175 H 1.645083023 0.1181550481 2.5213596967 H -2.3336400278 0.2000048382 -2.3173341629 C 1.0024941768 0.9053950364 2.1192911386 O -0.0211691541 -1.4584810869 -1.0776669214 H -4.4884988314 -0.7000121091 -0.8680866285 H -1.8613468958 1.8696896708 -2.0167761631 C -2.4023347385 1.0261021031 -1.6041739696 C 3.8897866558 -0.0099092994 -1.6479141378 C -2.8846090931 -0.1039947043 0.4805496281 H -3.916357167 2.2927805222 -0.7472370123 C -2.7765994476 -1.6299869807 0.6916349079 C 4.4386629389 -0.8792663669 0.5372942195 C -0.6581183842 0.9664888896 0.1954288925 C -0.0860392606 0.289902634 1.2733937324 C -4.1996066086 0.1832203825 -0.2950969875 N -1.8341504763 0.5792598914 -0.3190202257 H 5.8611743193 0.038790132 -0.7877061125 H -0.7145871998 -0.4143113287 1.8045618735 H -2.9054229805 0.3620814346 1.4650059889 H -4.4984171929 1.3510629509 -2.1299453353 C -3.8532504003 1.3265289367 -1.2524663387 H -5.0110118561 0.4173395504 0.3904256733 C 2.1590906048 -0.9790525131 -0.2665179264 H 2.8131065976 -1.7442787132 1.6384662135 H 0.526087126 1.3685742244 2.992444693 H 1.8347220769 -0.2032341238 -2.2452232965 H 0.5568142014 -1.9886934001 0.8093320874 H 4.1961088314 0.4625117537 -2.5727391671 C 0.1199332027 2.0781951632 -0.4619592 H 5.1690125885 -1.0846559323 1.3095326269 C 1.8434590133 1.9533238513 1.385941766 C 4.8278515663 -0.2510839383 -0.6437775681 C 3.1124886665 -1.2460184615 0.7248795739 C 2.5643781323 -0.3755102373 -1.4657461059 H 0.7738097011 1.6472932491 -1.2273384606 C 0.9539946224 2.8708916949 0.5541042828 H -0.5538940942 2.7606323789 -0.9756937389 H 2.5647452359 1.4637890768 0.7304110607 H 0.2773241382 3.4271185111 1.2105685718 H 1.553920747 3.6083209969 0.0168159775 H 2.4183833315 2.5337871792 2.1109351397 ==> RR_ENT-SYN_2.xyz <== 45 O -2.1615699214 -2.198297195 -0.1351007595 H -1.0404024542 -1.7044965485 -0.719057285 O -3.5253939791 -2.0146620913 1.6222906466 C 0.7212983367 -1.3089869341 -0.0088884428 H 1.7478617122 0.316342315 2.4726123779 H -1.785154381 0.8298580539 -2.3510394777 C 1.1012923804 1.0819924229 2.0369892925 O -0.0613213483 -1.3861043015 -1.0448730859 H -5.0061749754 -0.2573495602 0.149238577 H -2.5352301664 2.2122732837 -1.5319545396 C -2.4335961804 1.1243451237 -1.5276025442 C 3.9297868905 -0.1967349045 -1.6150619867 C -2.8810525879 0.0195449093 0.6082161509 H -3.7336780884 -0.5514734853 -1.9541215971 C -2.8342122974 -1.5273348428 0.7214800948 C 4.4007264142 -0.9763861411 0.6217252604 C -0.6479076554 1.0441141635 0.2025475014 C -0.0382996518 0.4270320636 1.293273638 C -4.1972180395 0.4324048984 -0.0809044688 N -1.8586326365 0.6771379542 -0.2365532366 H 5.8865018424 -0.1937233661 -0.7207287393 H -0.6515282324 -0.2277533393 1.9008476656 H -2.8143114516 0.4162145129 1.6198467828 H -4.5107334207 1.0220527106 -2.1781165036 C -3.808784479 0.4635878065 -1.5607124343 H -4.4887341617 1.4294717957 0.2559732683 C 2.1325878008 -1.012868246 -0.2191708419 H 2.7188924314 -1.7086409384 1.7342419355 H 0.6739299672 1.6234892135 2.8905280021 H 1.8786169953 -0.3264715816 -2.2413804958 H 0.4638561545 -1.9122852981 0.8577712859 H 4.2734715962 0.2123777546 -2.5567689396 C 0.1313434813 2.0590089671 -0.590387838 H 5.1077657074 -1.1748939421 1.4171092883 C 1.929781111 2.0490157686 1.1859882638 C 4.8385107799 -0.4282093294 -0.5821405089 C 3.0562462938 -1.2722123407 0.8024087957 C 2.5859032569 -0.4910731686 -1.4399888839 H 0.7420868966 1.5221123913 -1.3247389092 C 1.0301611542 2.9167828757 0.3105249791 H -0.5391421923 2.7004062654 -1.1585217672 H 2.6153541195 1.4897573877 0.5483958958 H 0.3986188428 3.5519477506 0.9396242849 H 1.627973269 3.5823422026 -0.3156393734 H 2.5438848668 2.6742819637 1.8379716718 ==> RR_ENT-SYN_3.xyz <== 45 O -2.1254357286 -2.3552148759 0.0592109159 H -0.9647363633 -1.9138620558 -0.5693882787 O -3.5856730481 -1.9197397142 1.6925980991 C 0.7895578755 -1.3679561439 0.0793659664 H 1.7989077675 0.2530147095 2.2984598513 H -2.1203718566 0.3364668781 -2.4055326095 C 0.8694318459 0.8274234008 2.2669384702 O -0.021198577 -1.5902497992 -0.9286480095 H -4.3026352841 -0.7258457599 -1.1227710671 H -1.7319292152 1.9918132619 -1.9312916989 C -2.2721051018 1.0988527315 -1.6371819477 C 3.7376837415 0.0045439523 -1.8116197415 C -2.9075059723 -0.0696942044 0.4063773777 H -3.8855422746 2.2857881375 -0.8461337601 C -2.8439330765 -1.5725892967 0.7648356647 C 4.4707644742 -0.6653458064 0.387684737 C -0.6198674685 0.8960916153 0.2133987898 C -0.1199054441 0.1874567632 1.3158045526 C -4.1383377937 0.1574688876 -0.5015017622 N -1.7843932609 0.5656151654 -0.3463664655 H 5.7550808111 0.2171131309 -1.0928822736 H -0.7972710237 -0.5146174248 1.7834942003 H -3.0136029267 0.4792383481 1.3421060059 H -4.3280039234 1.3902169053 -2.3081881389 C -3.7536362785 1.3441858571 -1.3837710475 H -5.0334435683 0.3233019434 0.0937007365 C 2.1518763646 -0.9425126867 -0.2508023444 H 2.9724945121 -1.5404087057 1.6493193044 H 0.4557472696 0.7822334749 3.2774205062 H 1.6613389656 -0.3280606817 -2.2505050617 H 0.6827056861 -2.0063508649 0.9535536746 H 3.9575078422 0.4201563126 -2.7870255346 C 0.2147655091 1.9817486367 -0.419107104 H 5.2582600239 -0.7766699214 1.1222434346 C 1.191686303 2.276019958 1.8891665783 C 4.7502206667 -0.1114105573 -0.8586020992 C 3.1800284703 -1.084587657 0.6893501258 C 2.4483955259 -0.4105432318 -1.5136687256 H 0.5000589228 1.6766277684 -1.4296305629 C 1.461198872 2.3698451463 0.3907217559 H -0.4276592244 2.8594335456 -0.535447217 H 0.3469827093 2.9220233307 2.1508719656 H 2.2949073911 1.7159556034 0.1346647603 H 1.7555941677 3.3817659236 0.106962413 H 2.0543866924 2.6275509996 2.4585605642 ==> RR_ENT-SYN_4.xyz <== 45 O -2.1959617056 -2.2298914014 0.0675465879 H -1.0059230938 -1.8039262791 -0.5147309216 O -3.7566847535 -1.864292179 1.6212295598 C 0.7621839783 -1.3068576971 0.1472188842 H 1.9331201168 0.5198980137 2.1630327965 H -1.6778515723 0.6504803663 -2.3844531682 C 1.0036827289 1.0944614695 2.1314982791 O -0.0469463065 -1.5182683556 -0.8645217787 H -5.0178015147 -0.0984468963 0.0763208642 H -2.344275182 2.1271439732 -1.6668726143 C -2.3254431469 1.0370105399 -1.5990752606 C 3.8283750724 -0.2398751792 -1.7525550847 C -2.8939810945 0.0643626512 0.5756678947 H -4.3912293288 1.041534598 -2.2931737376 C -2.9390062888 -1.475813017 0.7778428765 C 4.4715254215 -0.8115791717 0.501878797 C -0.6106504995 0.9803893663 0.1860424829 C -0.0459842005 0.3699353332 1.3151243201 C -4.1629681067 0.5286832978 -0.1649606363 N -1.811382994 0.6275189336 -0.2708725768 H 5.8411419928 -0.1142741095 -1.0009307837 H -0.69754594 -0.2775821726 1.8882406346 H -2.8235046879 0.5076376188 1.567478603 H -3.725557012 -0.5667347266 -1.9822045383 C -3.7411553081 0.4678258373 -1.634517379 H -4.3979091698 1.5566344309 0.1191495311 C 2.1528426449 -0.9820726324 -0.174706055 H 2.8927053485 -1.5008464019 1.780970901 H 0.6551657106 1.1576949759 3.1654387973 H 1.7441587533 -0.4653625048 -2.2202853499 H 0.6006881107 -1.9018449879 1.0430185659 H 4.0945992454 0.0968169296 -2.7466775797 C 0.1907347912 1.9685839247 -0.6176335907 H 5.23483761 -0.9246390567 1.2613027604 C 1.3027681389 2.4946320753 1.586272369 C 4.8121009377 -0.360178475 -0.770289588 C 3.1500423919 -1.1257998263 0.7981716612 C 2.5087471832 -0.5507169949 -1.4604663097 H 0.4136334844 1.5311389378 -1.5960805932 C 1.4828228794 2.4342852679 0.0719357927 H -0.4520609075 2.8307930981 -0.8165322833 H 0.4756306936 3.1696417311 1.830229035 H 2.300813764 1.7534544208 -0.1638079711 H 1.759275304 3.4106496971 -0.3297872243 H 2.198295511 2.897295577 2.0637210305 ==> RS_ENT-ANTI_1.xyz <== 45 O 0.7124624007 -2.3402333437 0.6313879739 H 0.3265235635 -1.3890424059 1.1977181585 O 1.358360417 -3.0702090114 -1.3652176891 C -1.0060513458 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-4.7036981251 -1.2142177137 -0.4066671599 H -0.5745927865 2.1124470768 -2.3870192899 C -2.4009932216 -1.5947582923 0.2194056654 C -2.2683589918 -0.2497351722 0.5862920078 H -5.6435394952 -1.5896803593 -0.7921466947 C 1.3303533088 2.5563768372 0.4904600279 H -1.5588538537 -2.2652027885 0.3183796331 C -0.8344635827 3.3028233569 -0.6092050521 H -5.4314370317 0.7900117861 -0.1224567568 C -3.3746908365 0.5991062729 0.4590538317 C -4.5842954804 0.1212791199 -0.0334498689 H 0.9603529829 2.5487345187 1.5222542302 C 0.623207163 3.6507122281 -0.3219694126 H 2.391700753 2.7907696083 0.5461896596 H -1.3887902542 3.2452207537 0.3320686977 H 1.1548627704 3.7847949808 -1.2692563801 H 0.7001619717 4.5946303636 0.2212501044 H -1.3039354819 4.0922657173 -1.1999603514 ==> RS_ENT-ANTI_2.xyz <== 45 O 0.8614696018 -2.2592669066 0.692627203 H 0.4388000675 -1.3224215888 1.1856073578 O 1.5623565544 -3.1152258712 -1.2284620982 C -1.009682078 0.3358643692 1.1017087674 H -2.0456402501 1.7178836377 -1.3856510311 H 2.9224172885 0.6389810418 1.8932031089 C -1.0086123469 2.0521264908 -1.3203938242 O -0.1230513298 -0.340072588 1.7635187155 H 3.9613015148 -2.1176049208 -1.1226132221 H 3.7793387699 1.3953703867 0.5373791886 C 3.2295483134 0.5087501224 0.8568820251 H -3.5218672449 -3.2558699807 -0.5151079826 C 2.1818290347 -0.8655464845 -0.868901588 H 3.7545196532 -1.5502535113 1.2825858077 C 1.4675609672 -2.1739183026 -0.4509505218 C -3.4889295318 -2.2060349249 -0.2500540798 C 1.0823181049 1.2473754251 -0.1475576007 C -0.1613183837 0.9451222479 -0.7281445268 C 3.7050643019 -1.1009657251 -0.8366803999 N 2.0331276083 0.3259066329 -0.0045159429 H -3.3769671534 1.5274007645 0.7264621714 H -0.2385726361 -0.0017525019 -1.2504998626 H 1.8295749217 -0.627352278 -1.8707818368 H 5.1231561094 -0.5636451331 0.7575664507 C 4.0606478931 -0.7478102258 0.6087304002 H 4.1910591055 -0.4112230802 -1.5293682391 H -1.1807198417 1.3507382594 1.4672765783 C -4.6312739957 -1.4177279411 -0.3878673132 H -0.6825735393 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1.9622210372 -1.4383151693 O -0.1324111847 -0.4183868242 1.8206345089 H 3.6405190435 -2.2899704593 0.260935278 H 3.4242854665 1.4319099622 1.1977354825 C 3.2399325637 0.3876367559 0.9727338606 H -3.7061044276 -3.0507127988 -0.6046465405 C 2.203894515 -0.9900310076 -0.7339449022 H 4.6857192194 0.4356343088 -0.6209711147 C 1.2700422176 -2.1964316214 -0.5102598868 C -3.6079295894 -2.0193090241 -0.2891130806 C 1.1239289205 1.1581528645 -0.1021743591 C -0.0644160211 0.8752087985 -0.7702921902 C 3.6547135992 -1.4691200206 -0.4590259097 N 2.0503523511 0.2143544885 0.1156960413 H -3.2740852647 1.6484064752 0.8721421359 H -0.1762614112 -0.110710501 -1.2023406559 H 2.0864149027 -0.684323718 -1.7736330208 H 5.2123853268 -0.5289110356 0.7674117019 C 4.353119924 -0.2564624853 0.155724232 H 4.1228533909 -1.8315856659 -1.3712827365 H -1.090382573 1.3257862537 1.5591424079 C -4.6954663111 -1.1516306229 -0.3995911221 H -0.9517285457 1.7313616276 -2.5046454411 C -2.3991993595 -1.5715424313 0.2244296126 C -2.2593724394 -0.2372795956 0.6324452479 H -5.6356780768 -1.5081634224 -0.801589143 C 1.3301499458 2.5239354506 0.509507929 H -1.5611155582 -2.2497590435 0.3031066667 C -0.272154573 3.35594258 -1.2427042346 H -5.4130773357 0.8461753823 -0.0535144581 C -3.360435014 0.6244127957 0.5298113941 C -4.5702167446 0.170115138 0.0165601716 H 1.4490208011 2.4170502329 1.5910841827 C 0.2036743909 3.5171111682 0.1977987892 H 2.2780207614 2.921054032 0.1331684909 H 0.579580229 3.4887467117 -1.9180365553 H -0.6389148558 3.3633062883 0.8772692568 H 0.5689292466 4.5287780475 0.3827260164 H -1.0067628126 4.1219579322 -1.4982752055 ==> RS_ENT-ANTI_4.xyz <== 45 O 0.8537457242 -2.2550938393 0.668072245 H 0.3879957558 -1.2696227078 1.2185048643 O 1.5952325329 -3.1154958659 -1.2412996935 C -1.0187784189 0.3160638894 1.1524225413 H -2.0322810174 2.0119153592 -0.9683664272 H 2.8628131894 0.5985325142 1.9119849665 C -1.0210093602 2.053652917 -1.3829169141 O -0.0960851911 -0.3480165716 1.7712705553 H 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-1.8423020315 -0.7638051967 C 1.2612056541 2.592882951 0.4852521744 H -1.3968627235 -2.2653135631 0.2642294848 C -0.4301432272 3.450446208 -1.1656381246 H -5.4843160884 0.5194169423 -0.0075379373 C -3.4091003035 0.4581488839 0.5347316261 C -4.589450459 -0.0882941686 0.0422314028 H 1.4359438442 2.4483825432 1.5551580187 C 0.1070413345 3.5764285657 0.257534268 H 2.1876567414 3.0147405996 0.0826633926 H 0.3889124201 3.6191984598 -1.8726204502 H -0.7011105965 3.3862908621 0.9687832432 H 0.4632004902 4.5885330523 0.4569192586 H -1.1869139823 4.2116853484 -1.3643691566 ==> SR_ANTI_1.xyz <== 45 C 0.9821648159 -0.2156715432 0.9098120702 H -3.2663709089 -1.518504611 -2.7069707112 H -2.5121657137 2.1756269142 -0.1766700522 C -0.7174837944 3.3674164124 -0.3714052625 H -2.6319895209 -3.075357549 -2.1569663077 C -3.4329184065 -1.7928639559 -0.5645714552 H -3.0667066726 -2.506335574 0.1772852095 H -4.5160148789 -1.8800836232 -0.6175786812 H -1.356261091 1.9280165603 1.1107058969 H -1.0695054499 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