6
1 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-370.1348425, ZPVE(wB97XD/Def2-TZVPP)=0.022242 
Mo -0.066966 0.002696 0.000000
O -0.505564 -0.886749 1.403941
O 1.864772 0.271307 0.000001
O -0.505562 -0.886752 -1.403940
O -0.799826 1.554487 -0.000002
H 2.382002 -0.531567 0.000000
5
HCO2H (Fig. 5 and 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-189.901909, ZPVE(wB97XD/Def2-TZVPP)=0.0342794
C -0.133635 0.396959 0.000012
O -1.127962 -0.263277 -0.000004
O 1.110365 -0.089558 -0.000006
H -0.106169 1.493024 0.000042
H 1.048751 -1.052099 -0.000033
11
1.FA (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0635635, ZPVE(wB97XD/Def2-TZVPP)=0.058054
Mo         1.20080        0.00730        0.00000
O          1.86670        0.73270       -1.40170
O         -0.76150        0.28490       -0.00000
O          1.45960       -1.68480        0.00000
O          1.86670        0.73270        1.40170
H         -1.09710        1.18140       -0.00000
C         -3.92810       -0.15210        0.00000
H         -4.91180       -0.64970        0.00000
O         -3.81660        1.04890        0.00000
O         -2.96400       -1.03430       -0.00000
H         -2.06310       -0.56930       -0.00000
11
TS1' (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0514287, ZPVE(wB97XD/Def2-TZVPP)=0.056298
Mo        -1.04110       -0.04320        0.01720
O         -1.64380       -1.31790        0.97960
O          0.95760       -0.34220       -0.19170
O         -1.72570       -0.07100       -1.54630
O         -1.33100        1.46090        0.76720
H          1.65430       -0.55530        0.53000
C          3.66450        0.20020        0.05460
H          4.74690        0.41460        0.15170
O          3.14000       -0.45480        0.98510
O          3.09910        0.63880       -0.97410
H          1.62750        0.17210       -0.77340
11
1'.FA (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0636048, ZPVE(wB97XD/Def2-TZVPP)=0.058017
Mo         1.20280       -0.00700       -0.00120
O          1.47930        1.62420       -0.43990
O         -0.75990       -0.28180       -0.01960
O          1.91950       -1.08200       -1.12630
O          1.80060       -0.32720        1.57170
H         -2.06220        0.56730       -0.09810
C         -3.92580        0.15170       -0.01940
H         -4.91070        0.64520       -0.06020
O         -2.96420        1.02870       -0.13750
O         -3.81110       -1.04120        0.11710
H         -1.09670       -1.17020        0.09810
11
TS1-2 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.048404, ZPVE(wB97XD/Def2-TZVPP)=0.055089
Mo -0.745957 -0.044257 0.006980
O -0.818607 -0.901219 1.482980
O 0.697403 1.486631 -0.237321
O -1.127674 -1.046952 -1.321129
O -1.947924 1.176098 0.085884
H 0.363532 2.351268 -0.011635
C 2.633063 -0.553730 0.001706
H 3.505094 -1.227714 0.057470
O 1.518431 -1.048694 -0.149578
O 2.908872 0.687225 0.100641
H 1.819197 1.232925 -0.041041
11
2a.H2O (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0682695, ZPVE(wB97XD/Def2-TZVPP)=0.05811
Mo        -0.76880        0.08180       -0.30440
O         -1.27600       -0.33050        1.26890
O          2.55480        1.93180        0.87640
O         -2.08360       -0.00070       -1.38780
O         -0.06640        1.64820       -0.33120
H          1.67000        2.07240        0.51550
C          1.72760       -1.57970       -0.48570
H          2.18610       -2.42860       -1.02220
O          0.55560       -1.28910       -0.96270
O          2.30560       -1.03700        0.42610
H          2.61060        0.97220        0.89090
8
2a (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5644698, ZPVE(wB97XD/Def2-TZVPP)=0.032766
Mo        -0.54390       -0.01080        0.02130
O         -0.77650       -0.03920        1.71360
O         -1.72010       -0.98230       -0.75290
O         -0.61510        1.58890       -0.57420
C          2.42210       -0.50320       -0.11270
H          3.18330       -1.18310       -0.53970
O          1.22140       -0.86420       -0.46050
O          2.73840        0.43270        0.57810
3
H2O (Fig. 5 and 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-76.48261073, ZPVE(wB97XD/Def2-TZVPP)=0.021746
O 0.000000 -0.116404 -0.000002
H 0.758510 0.465615 0.000012
H -0.758510 0.465614 0.000001
8
TS2 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5609648, ZPVE(wB97XD/Def2-TZVPP)=0.032284
Mo -0.614524 0.016019 0.001749
O -0.839016 -0.287525 1.671046
O -1.658424 -0.964412 -0.933936
O -0.901150 1.665562 -0.335636
C 2.454546 -0.437798 0.017124
H 2.782391 -1.398551 0.458247
O 1.243724 -0.506465 -0.462003
O 3.192409 0.511909 -0.018776
8
2b (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5673469, ZPVE(wB97XD/Def2-TZVPP)=0.032811
Mo 0.639408 0.007982 0.000000
O 1.389786 0.623752 -1.407648
O -1.280988 0.545338 0.000021
O 0.651252 -1.704880 -0.000077
O 1.389785 0.623623 1.407705
C -2.348056 -0.214704 -0.000001
H -2.119457 -1.296970 -0.000023
O -3.480754 0.193410 0.000003
8
TS2-1 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5070879, ZPVE(wB97XD/Def2-TZVPP)=0.027155
Mo 0.623355 0.000003 -0.021986
O 1.545548 -1.405887 -0.319518
O -1.016962 0.000243 -0.866815
O -0.180394 -0.000329 1.619896
O 1.545637 1.405961 -0.318933
C -2.251603 -0.000010 0.175239
H -1.273265 -0.000260 1.298011
O -3.318579 0.000036 -0.292883
8
1.CO (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5453674, ZPVE(wB97XD/Def2-TZVPP)=0.028594
Mo 0.682536 -0.044700 -0.000001
O 1.638461 -0.282564 1.404447
O -0.684256 -1.100524 -0.000055
O -0.016441 1.766414 -0.000013
O 1.638565 -0.282539 -1.404381
C -3.007571 0.414646 0.000020
H -0.974217 1.788048 0.000027
O -3.782189 -0.400602 -0.000014
2
CO (Fig. 5 and 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-113.4040039, ZPVE(wB97XD/Def2-TZVPP)=0.005119
C -0.000000 -0.000000 -0.641680
O 0.000000 0.000000 0.481260
8
TS2-3 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5045071, ZPVE(wB97XD/Def2-TZVPP)=0.028181
Mo -0.613704 -0.050148 0.000002
O -0.927112 0.835368 -1.426905
O 1.793320 1.058171 -0.000015
O -0.927166 0.835510 1.426810
O -1.577088 -1.460575 0.000053
C 2.176601 -0.080204 0.000016
H 1.019443 -0.950241 0.000075
O 3.100113 -0.826265 0.000023
8
3a.CO2 (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-483.5391141, ZPVE(wB97XD/Def2-TZVPP)=0.028456
Mo 0.933095 0.009272 -0.174544
O -0.023390 1.420650 0.048477
O -2.760900 0.056091 -1.025442
O 2.306821 -0.042237 0.850447
O -0.018804 -1.420799 -0.101477
C -2.640430 -0.006447 0.123337
H 1.555574 0.095936 -1.806610
O -2.616598 -0.069541 1.277675
5
3a (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-294.8030436, ZPVE(wB97XD/Def2-TZVPP)=0.01582
Mo        -1.11140       -0.06770       -0.16490
O          0.58330       -0.34690       -0.20700
O         -1.87230       -0.79380        1.19340
O         -1.51800        1.59130       -0.34790
H         -1.76680       -0.88040       -1.57270
3
CO2 (Fig. 5 and 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-188.7255416, ZPVE(wB97XD/Def2-TZVPP)=0.0119233
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.155820
O 0.000000 0.000000 -1.155820
5
3b (Fig. 5): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-294.7674873, ZPVE(wB97XD/Def2-TZVPP)=0.018422
Mo -0.053018 -0.003219 0.000005
O 1.867898 -0.226327 -0.000008
O -0.801409 1.539360 -0.000008
O -1.091303 -1.364677 -0.000008
H 2.425273 0.548363 0.000001
10
4 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-664.3416912, ZPVE(wB97XD/Def2-TZVPP)=0.034494
O -2.887141 -0.144214 -1.204168
O -2.097127 -1.058676 1.239924
Mo -1.662243 -0.070165 -0.052931
O -0.050135 -0.619154 -0.749456
O 1.230057 1.124824 1.157569
O 2.627284 0.675440 -1.272008
Mo 1.697392 -0.040204 -0.036018
O -1.474896 1.711461 0.510072
O 2.545363 -1.340483 0.664272
H -0.623495 1.841920 0.966265
15
4.FA' (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-854.2756936, ZPVE(wB97XD/Def2-TZVPP)=0.069592
O          2.55610       -1.36440        1.41380
O          2.61670       -1.27520       -1.35520
Mo         1.76110       -0.78940        0.02880
O         -0.04940       -1.49020       -0.04230
O         -1.76680        0.76000       -1.11620
O         -1.99230       -0.15710        1.63250
Mo        -1.70920       -0.67370        0.05670
O          1.58820        0.94710        0.07970
O         -2.90960       -1.76970       -0.38180
H         -1.40320        1.63720       -0.86740
C          0.04830        3.85770       -0.03450
H         -0.01620        4.94690        0.10850
O         -0.90680        3.23640       -0.45130
O          1.21630        3.41000        0.29070
H          1.32870        2.39150        0.18310
15
TS4 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-854.2701765, ZPVE(wB97XD/Def2-TZVPP)=0.066294
O          2.32530       -0.42970        1.58460
O          2.77100       -1.72210       -0.79400
Mo         1.76770       -0.63190        0.00920
O         -0.00470       -1.28630        0.05470
O         -1.72680        0.95620       -0.88410
O         -2.32590       -0.40830        1.58580
Mo        -1.77130       -0.61590        0.01010
O          1.73690        0.94090       -0.88450
O         -2.78480       -1.69740       -0.79220
H         -1.42740        1.89630       -0.52140
C          0.01580        3.68470        0.17100
H          0.02030        4.71780        0.56870
O         -1.11470        3.19240       -0.02150
O          1.14180        3.18180       -0.02000
H          1.44490        1.88270       -0.52130
15
4'.FA' (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-854.275725, ZPVE(wB97XD/Def2-TZVPP)=0.069425
O          2.00680       -0.27050        1.63140
O          2.83000       -1.87530       -0.42990
Mo         1.70170       -0.71670        0.03830
O         -0.00690       -1.41880       -0.09530
O         -1.49800        1.10880        0.07750
O         -2.62980       -1.18230        1.31500
Mo        -1.77270       -0.61160       -0.03450
O          1.86090        0.74680       -1.08780
O         -2.62580       -1.00060       -1.45030
H         -1.14970        2.53070        0.22360
C          0.22370        3.91860        0.06620
H          0.35390        4.99720        0.24110
O         -0.97530        3.53670        0.36120
O          1.14480        3.24980       -0.35380
H          1.54970        1.63670       -0.81450
15
4.FA (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-854.260104, ZPVE(wB97XD/Def2-TZVPP)=0.070042
O -3.523488 -0.357993 0.770087
O -2.396088 -1.796195 -1.346758
Mo -2.083965 -0.731844 -0.055390
O -1.157113 0.890618 -0.707243
O 1.552103 -0.249612 0.204781
O 0.289892 2.098102 1.475781
Mo 0.483920 1.316323 0.002482
O -0.868524 -1.358239 1.012804
O 1.313714 2.351638 -1.024668
H 1.038996 -0.944009 0.657527
C 4.727701 -1.636550 -0.145950
H 5.700368 -1.756574 -0.647549
O 4.430580 -2.223724 0.857169
O 3.982865 -0.776656 -0.809451
H 3.104775 -0.651736 -0.372158
15
4-5a (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-854.2706597, ZPVE(wB97XD/Def2-TZVPP)=0.070565
O         -2.81700       -0.43380        1.32450
O         -2.84700       -0.29060       -1.45510
Mo        -1.87210       -0.55040       -0.08520
O         -0.38930        0.69010       -0.04060
O          1.35890       -1.21130       -0.23910
O          1.65470        1.66370        1.52400
Mo         1.45260        0.89340        0.05070
O         -1.05230       -2.09230       -0.17210
O          1.75700        1.99080       -1.17730
H          0.48670       -1.71210       -0.21660
C          4.17370       -0.78120        0.11850
H          5.25610       -0.58270        0.18380
O          3.46960        0.27910        0.05940
O          3.78050       -1.94420        0.10550
H          2.18350       -1.74490       -0.10900
12
5a (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7610035, ZPVE(wB97XD/Def2-TZVPP)=0.044479
O          2.95850       -0.20520        1.18550
O          2.79320        0.03590       -1.57770
Mo         1.91030       -0.16890       -0.14570
O          0.68280       -1.53800       -0.19170
O         -2.14140        1.16130        0.21160
O         -1.59990       -1.27330        1.35590
Mo        -1.02090       -0.46460        0.00660
O          0.48440        0.97040        0.03940
O         -1.77020       -1.04260       -1.37700
C         -1.94870        2.45260        0.32270
H         -0.88740        2.74090        0.29100
O         -2.83590        3.25780        0.44730
12
TS5 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7557344, ZPVE(wB97XD/Def2-TZVPP)=0.044206
O         -3.00320       -0.74510       -0.96250
O         -2.68100        0.58450        1.47700
Mo        -1.88220       -0.08880        0.13480
O         -0.46570       -1.31430        0.63420
O          1.87920        1.12920        0.43840
O          1.32540       -0.92400       -1.65380
Mo         1.14890       -0.61160       -0.01980
O         -0.74510        1.01580       -0.60820
O          2.28630       -1.57130        0.74940
C          1.80210        2.32610       -0.13790
H          1.23000        2.32930       -1.07470
O          2.31580        3.30300        0.32540
12
5b (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7555474, ZPVE(wB97XD/Def2-TZVPP)=0.043951
O -2.962300 -0.841480 -0.967981
O -2.739751 0.571404 1.441667
Mo -1.930283 0.083983 0.022657
O -0.308812 -0.963779 0.519679
O 2.032183 1.032267 0.380352
O 1.622840 -1.097033 -1.598405
Mo 1.426699 -0.749656 0.030986
O -1.300227 1.442787 -0.825676
O 2.393026 -1.803019 0.911108
C 1.739573 2.260479 -0.087849
H 0.726195 2.329729 -0.511735
O 2.511408 3.167064 -0.012517
12
TS5-4 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7168135, ZPVE(wB97XD/Def2-TZVPP)=0.037825
O 3.027794 -0.841193 0.951928
O 2.407424 0.003240 -1.587674
Mo 1.831134 -0.127551 -0.003211
O 0.245825 -1.166540 0.000462
O -1.611215 1.108684 -0.505108
O -2.205611 -0.783475 1.559770
Mo -1.572222 -0.615822 0.001449
O 1.396435 1.493985 0.642748
O -2.476113 -1.566359 -1.063795
C -0.851589 2.563906 0.019850
H 0.412660 2.067400 0.341065
O -1.556722 3.473014 -0.046597
12
4.CO (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7500568, ZPVE(wB97XD/Def2-TZVPP)=0.040717
O -3.005583 -1.390519 -0.408723
O -1.999381 0.180801 1.596033
Mo -1.743322 -0.364212 0.023230
O -0.144963 -1.252572 -0.077760
O 1.494160 1.176365 0.045291
O 2.538696 -1.001450 -1.420757
Mo 1.696383 -0.535420 -0.011988
O -1.750381 1.088648 -1.167294
O 2.506644 -1.103670 1.376281
C 0.033567 3.443143 -0.178081
H -1.196948 1.846933 -0.933987
O 0.731682 4.212242 0.248217
12
TS5-6 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7087058, ZPVE(wB97XD/Def2-TZVPP)=0.040517
O          3.04150       -0.77840        0.64520
O          2.43110        0.75560       -1.58920
Mo         1.79380       -0.02820       -0.22660
O          0.30630       -1.16550       -0.57850
O         -1.21230        1.46460       -1.19240
O         -1.07110       -0.95840        1.97730
Mo        -1.07980       -0.30650        0.43560
O          0.73680        0.99820        0.77890
O         -2.52770       -0.82310       -0.24370
C         -1.71890        2.14280       -0.32700
H         -1.76300        1.35270        0.86780
O         -2.20310        3.17960       -0.03380
12
6.CO2 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-777.7402896, ZPVE(wB97XD/Def2-TZVPP)=0.040544
O          3.00580        0.19340        0.74450
O          2.11870        0.15670       -1.89560
Mo         1.66500       -0.04630       -0.27120
O          0.72020       -1.59490        0.07120
O         -1.67090        2.47260       -1.60210
O         -1.27120       -1.36850        2.21960
Mo        -1.04440       -0.78510        0.65940
O          0.19410        0.91070        0.21060
O         -2.16960       -1.46070       -0.39090
C         -1.45050        3.00070       -0.59760
H         -1.95690        0.64430        0.91610
O         -1.26740        3.59160        0.37970
9
6 (Fig. 6): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-589.0072003, ZPVE(wB97XD/Def2-TZVPP)=0.027973
O          3.00230        0.21050        0.74460
O          2.11040        0.14490       -1.89920
Mo         1.66150       -0.04690       -0.26980
O          0.72640       -1.59930        0.08380
O         -1.27920       -1.38030        2.21690
Mo        -1.04280       -0.78600        0.66060
O          0.19020        0.90550        0.20290
O         -2.16590       -1.44540       -0.40470
H         -1.94110        0.64660        0.92880
6
TS1 (Fig. S12): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-370.0674327, ZPVE(wB97XD/Def2-TZVPP)=0.01912
Mo 0.102225 0.000001 -0.000001
O -1.256423 0.000129 1.218466
O -1.256418 -0.000101 -1.218467
O 1.095893 1.394152 -0.000098
O 1.095841 -1.394185 0.000103
H -1.724574 0.000006 0.000002
11
1''.FA (Fig. S12): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0715859, ZPVE(wB97XD/Def2-TZVPP)=0.057692
Mo         0.94980       -0.02620        0.00650
O         -0.25550       -1.22510       -0.44540
O          0.17230        1.68090       -0.32110
O          1.33440       -0.17900        1.66320
O          2.36910       -0.18430       -0.92420
H         -0.78740        1.66810       -0.18930
C         -3.21280        0.03730        0.06580
H         -4.30380       -0.00560        0.22360
O         -2.63600        1.10360        0.04010
O         -2.71520       -1.14940       -0.07370
H         -1.67670       -1.15960       -0.21440
11
TS1'' (Fig. S12): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0692002, ZPVE(wB97XD/Def2-TZVPP)=0.053947
Mo         0.86710       -0.02230        0.02070
O         -0.35240        1.18780        0.54720
O          0.19040       -1.70960        0.49750
O          1.08360        0.05840       -1.66240
O          2.35720        0.23570        0.78730
H         -0.77470       -1.73680        0.31780
C         -3.10990       -0.26840       -0.11240
H         -4.19050       -0.32850       -0.35320
O         -2.48250       -1.32300       -0.02310
O         -2.69430        0.92160        0.03440
H         -1.46980        1.06020        0.28480
11
1.H-F (Fig. S12): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0702221, ZPVE(wB97XD/Def2-TZVPP)=0.056767
Mo         0.87330       -0.00160        0.02630
O         -0.21070        1.36440        0.62770
O          0.05490       -1.57940        0.51890
O          1.02890        0.07440       -1.65830
O          2.40720        0.11180        0.72590
H         -0.93510       -1.58740        0.28570
C         -3.07740       -0.35320       -0.13030
H         -4.15510       -0.44070       -0.39170
O         -2.45900       -1.43450       -0.04980
O         -2.66310        0.81200        0.03960
H         -1.18800        1.21120        0.39200
11
1.FA' (Fig. S14 and S15: Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0648184
Mo                -1.60876200   -0.17154100    0.33138800
O                 -2.82090000    1.31972700    0.46706400
O                  0.02136800    0.43022700    0.21586500
O                 -1.77831900   -1.12175400    1.73639500
O                 -2.04092500   -1.06148400   -1.05379100
H                  1.33656500    0.63534400   -0.47716600
C                  3.23419900    0.19621400   -0.65712600
H                  4.11019400    0.49315800   -1.28790200
O                  3.32963300   -0.63221200    0.21274600
O                  2.17861600    0.87010300   -1.01951400
H                 -2.85374600    1.75782800    1.32184400
11
TS1-15a (Fig. S14 and S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0528251, ZPVE(wB97XD/Def2-TZVPP)=0.053116
Mo -0.703820 -0.032616 -0.017077
O -2.440365 0.783515 -0.067681
O 0.415616 1.385178 -0.031352
O -0.731431 -0.931344 1.420800
O -0.682990 -1.010264 -1.397818
H 1.556905 1.287416 -0.027761
C 2.839565 -0.267412 0.031426
H 3.871430 -0.676396 0.051913
O 1.895336 -1.050292 0.053446
O 2.785543 1.005828 -0.013414
H -2.838953 0.902340 0.792672
11
15a (Fig. S14 and S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0660458, ZPVE(wB97XD/Def2-TZVPP)=0.058045
Mo -0.587517 -0.101766 0.007634
O -2.127595 1.062010 -0.018036
O 0.346331 1.596283 -0.179289
O -0.769325 -0.878489 1.497720
O -1.014082 -1.137025 -1.257959
H 1.310167 1.544285 -0.080967
C 2.589301 -0.398680 -0.042674
H 3.368776 -1.184506 -0.108761
O 1.410855 -0.870345 -0.117829
O 2.940581 0.769673 0.083557
H -1.833187 1.969621 0.059831
11
TS15a-2a (Fig. S14): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0356815, ZPVE(wB97XD/Def2-TZVPP)=0.054725
Mo -0.607390 -0.119598 0.016376
O -1.453646 1.407890 0.526449
O 0.511894 1.711290 -0.582448
O -0.724374 -1.108584 1.383946
O -1.517705 -0.817562 -1.225345
H 1.355677 1.711607 -0.116834
C 2.438232 -0.544893 -0.150058
H 3.206781 -1.254599 -0.510572
O 1.258173 -0.886166 -0.509899
O 2.775641 0.427797 0.505198
H -0.481362 1.958123 0.056742
11
2a.H2O (Fig. S14): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0682789, ZPVE(wB97XD/Def2-TZVP)=0.058165
Mo -0.780747 -0.094964 0.013736
O -0.062261 -1.499205 -0.664009
O 2.764439 -1.878662 -0.117947
O -2.322938 0.172722 -0.664562
O -0.897933 -0.229006 1.708062
H 2.795403 -0.957639 0.155978
C 1.547815 1.792865 -0.190251
H 1.837920 2.803751 -0.525919
O 0.303292 1.538715 -0.458519
O 2.345764 1.067454 0.354696
H 1.828268 -1.990976 -0.327232
11
TS15a (Fig. S14 and S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0548733, ZPVE(wB97XD/Def2-TZVPP)=0.056815
Mo -0.489756 -0.121407 0.023567
O -2.175127 0.863798 0.345457
O 0.042370 1.604870 -0.763309
O -0.185418 -0.566449 1.619157
O -1.186286 -1.385772 -0.860438
H -0.660808 2.232062 -0.598331
C 2.542351 -0.159758 -0.286115
H 3.358671 -0.530914 -0.940506
O 1.390314 -0.570205 -0.702923
O 2.798790 0.524061 0.678168
H -2.859359 0.594071 -0.263185
11
15a' (Fig. S14 and S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0573313, ZPVE(wB97XD/Def2-TZVPP)=0.057431
Mo 0.481446 0.140767 -0.012013
O 1.999045 -1.072818 0.387428
O -0.000871 -1.428668 -1.086002
O 0.283198 0.554965 1.618795
O 1.242061 1.403080 -0.831865
H 0.577889 -2.154668 -0.854575
C -2.525500 0.159589 -0.151610
H -3.406783 0.594443 -0.665474
O -1.424768 0.677692 -0.583697
O -2.670631 -0.684771 0.704025
H 2.336886 -0.905332 1.264764
11
TS15a'-2a' (Fig. S14): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0266651, ZPVE(wB97XD/Def2-TZVPP)=0.053857
Mo 0.368587 0.184426 0.020550
O 2.358963 -0.890266 -0.000709
O 0.466587 -1.108089 -1.276007
O 0.306300 -0.208957 1.672405
O 1.139160 1.665869 -0.250389
H 1.539161 -1.328028 -0.825567
C -2.629623 0.097480 -0.173242
H -3.507019 0.676158 -0.520221
O -1.525097 0.752412 -0.378728
O -2.761335 -0.993184 0.324323
H 2.388329 -1.421196 0.794954
11
2a'.H2O (Fig. S14): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0673487, ZPVE(wB97XD/Def2-TZVPP)=0.057821
Mo 0.141653 0.541281 -0.000001
O 2.808147 -1.947969 0.000002
O 0.856802 -0.140376 -1.399023
O 0.856778 -0.140393 1.399025
O 0.338320 2.234246 0.000012
H 2.337088 -1.556808 -0.743314
C -2.493797 -0.871422 0.000003
H -3.586732 -0.708282 0.000031
O -1.847757 0.262777 -0.000014
O -2.021550 -1.978703 -0.000007
H 2.337081 -1.556818 0.743319
11
TS15a'-15b' (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0537083, ZPVE(wB97XD/Def2-TZVPP)=0.057203
Mo -0.521979 -0.132362 -0.025316
O -2.067091 1.048545 0.373245
O 0.202175 1.656595 -0.447283
O -0.631811 -0.930587 1.463591
O -1.201646 -1.097857 -1.232013
H -0.443950 2.307533 -0.173771
C 2.531505 0.029792 -0.309932
H 2.926187 0.417414 -1.268733
O 1.397603 -0.589344 -0.450581
O 3.162063 0.163850 0.710689
H -2.638512 0.645898 1.024166
11
15b' (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0609819, ZPVE(wB97XD/Def2-TZVPP)=0.057733
Mo -0.548790 -0.137191 -0.022508
O -2.242716 0.887490 0.141012
O 0.071472 1.737868 -0.075174
O -0.887053 -1.122641 1.313282
O -0.863046 -0.971061 -1.455287
H -0.692404 2.301029 0.050174
C 2.503911 0.309605 0.050608
H 2.267074 1.385159 0.071919
O 1.449501 -0.450307 0.011355
O 3.644610 -0.097870 0.063651
H -2.931092 0.350379 0.528880
11
TS15b'-2b' (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0310433, ZPVE(wB97XD/Def2-TZVPP)=0.054095
Mo 0.441442 -0.185465 -0.018596
O 2.415958 0.885750 -0.013770
O 0.257824 1.643794 -0.144774
O 0.886945 -1.080675 -1.383690
O 0.942556 -0.919741 1.432330
H 1.453071 1.645312 -0.045171
C -2.504121 0.404684 0.009235
O -1.528023 -0.467298 0.042162
H 2.783859 0.796337 0.865150
O -3.675475 0.122275 0.065495
H -2.151052 1.446936 -0.076388
11
2b'.H2O (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0698744, ZPVE(wB97XD/Def2-TZVPP)=0.057891
Mo 0.285306 -0.507864 0.000830
O 2.661128 2.232928 -0.043263
O 0.734417 0.419283 1.374236
O 1.289604 -0.095521 -1.326269
O 0.371893 -2.176444 0.334402
H 2.155247 1.881517 0.696841
C -2.380091 0.850135 0.161873
O -1.590894 -0.027835 -0.416061
H 2.432330 1.607511 -0.739489
O -3.514694 1.066816 -0.168685
H -1.901508 1.386614 1.001698
11
TS15a-15b (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0610315, ZPVE(wB97XD/Def2-TZVPP)=0.057443
Mo -0.581150 -0.111671 0.005789
O -2.134778 1.016049 -0.183950
O 0.241613 1.689112 0.184811
O -1.165552 -1.146747 1.204375
O -0.545985 -0.901755 -1.489349
H 1.174041 1.672294 0.407826
C 2.432369 -0.373760 -0.193350
H 2.599264 -1.076470 -1.034508
O 1.367246 -0.627041 0.490555
O 3.224407 0.521551 0.020512
H -1.854828 1.927589 -0.271991
11
15b (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0665571, ZPVE(wB97XD/Def2-TZVPP)=0.057871
Mo 0.572222 -0.122899 -0.036625
O 2.420631 0.155018 0.442238
O 0.617269 1.860245 0.103466
O 0.682769 -0.871164 -1.543998
O 0.144377 -1.271382 1.132640
H -0.265416 2.205450 -0.029844
C -2.468845 -0.173966 0.194858
H -2.234145 -1.080250 0.783714
O -1.419817 0.445787 -0.254986
O -3.613321 0.180244 0.017216
H 2.624051 1.090355 0.442640
11
TS15b-2b (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0350313
Mo                 0.59351400   -0.28087900   -0.06359700
O                  2.28167200    0.27403500    0.49398600
O                  0.82061500    1.81922600   -0.03725300
O                  0.76978300   -1.03734500   -1.56084300
O                  0.17280500   -1.46551400    1.07433300
H                  0.02791700    2.34622800    0.09194500
C                 -2.41376700   -0.14339100    0.22212700
H                 -2.22853400   -1.10556300    0.76309100
O                 -1.31699100    0.43908500   -0.18612000
O                 -3.52879700    0.29234900    0.06018900
H                  1.88155800    1.27920600    0.39346100
11
2b (Fig. S15): Eel(wB97M-D3(BJ)/Def2-QZVPP)=-560.0669796, ZPVE(wB97XD/Def2-TZVPP)=0.057618
Mo -0.777533 -0.125139 0.008656
O -1.040016 1.474391 -0.562056
O 1.513593 2.853209 -0.035537
O -1.658375 -0.421221 1.438408
O -1.162393 -1.284085 -1.186197
H 1.882695 2.014933 0.247805
C 2.040542 -1.154834 -0.120659
H 1.586156 -1.905963 -0.791789
O 1.171103 -0.302547 0.376743
O 3.218049 -1.137661 0.116335
H 0.608573 2.619200 -0.277167