21
[V4O10(OH)2(H2O)]2- wB97X
V       -2.519290000      0.244146000      0.087029000
O       -1.579088000     -1.074860000      0.828657000
V       -0.330181000     -2.084017000      0.081687000
O       -1.613513000      1.678664000      0.071398000
V        0.152310000      2.326152000      0.094481000
O        1.196508000     -1.374957000      0.321276000
V        2.204369000     -0.124432000     -0.695939000
O        1.172076000      1.300215000     -0.977883000
O       -2.958439000     -0.278423000     -1.545707000
O        2.637729000     -0.761499000     -2.078417000
O        0.150075000      3.825236000     -0.424066000
O        0.689565000      2.300467000      1.587541000
O        3.513455000      0.232115000      0.149841000
O       -3.847108000      0.474458000      0.864711000
O       -0.644118000     -2.170059000     -1.445002000
H       -2.196497000     -0.625582000     -2.039194000
O       -0.392028000     -3.736834000      0.707260000
H       -0.093903000     -3.851277000      1.620716000
O        2.720759000     -0.717565000      2.712807000
H        3.201187000     -0.246054000      2.014027000
H        2.056466000     -1.175294000      2.178183000
16
prolinate - wB97X
N        0.555329000      1.260417000     -0.255705000
C       -0.180740000      0.066085000     -0.731984000
C       -1.479158000     -0.079071000      0.105358000
O       -1.336447000     -0.476123000      1.287012000
C        1.568805000      0.746645000      0.662398000
C        0.779981000     -1.144505000     -0.570040000
H        0.334011000     -1.862537000      0.133471000
C        2.068225000     -0.552525000      0.022395000
H        0.959634000     -1.663436000     -1.524461000
H        2.793805000     -0.314213000     -0.774508000
H        2.569954000     -1.227232000      0.734158000
H        1.084452000      0.523007000      1.626343000
H        2.359112000      1.494305000      0.835342000
H       -0.476601000      0.231323000     -1.779165000
O       -2.550761000      0.240255000     -0.453956000
H        1.043309000      1.663034000     -1.054453000
9
glicinate - wB97X
N        1.835391000      0.075209000     -0.160447000
C        0.659508000     -0.758827000      0.038807000
C       -0.660462000      0.057507000      0.003935000
O       -0.544171000      1.304494000      0.035438000
H        0.571232000     -1.549851000     -0.729595000
O       -1.714836000     -0.608524000     -0.030221000
H        2.511393000     -0.075190000      0.584588000
H        0.664271000     -1.290506000      1.009706000
H        1.483152000      1.029246000     -0.039769000
37
A - wB97X
V        1.424676000     -2.151930000     -0.809377000
O        0.344429000     -2.199504000      0.739550000
V        0.360339000     -0.731963000      2.147940000
O        0.937865000     -0.745010000     -1.782282000
V        1.701273000      0.920679000     -1.921139000
O        0.480186000      0.971863000      2.235861000
V        0.965960000      2.337881000      1.056682000
O        1.916345000      1.613903000     -0.277527000
O        2.928473000     -2.010884000     -0.266007000
O        1.860939000      3.387237000      1.849764000
O        3.110895000      0.831852000     -2.648982000
O        0.710653000      1.828726000     -2.806348000
O       -0.340361000      3.077716000      0.524892000
O        1.256503000     -3.493365000     -1.634817000
O        2.083849000     -1.173808000      2.268494000
H        2.547015000     -1.345780000      1.423850000
O       -0.184378000     -1.234565000      3.508517000
N       -3.548314000      1.025055000      0.217294000
C       -3.655976000     -0.427125000      0.318717000
C       -2.325631000     -1.103047000      0.623364000
O       -1.483196000     -0.421827000      1.291732000
H       -2.737248000      1.192088000     -0.384885000
O       -2.147067000     -2.274778000      0.243752000
C       -4.735807000      1.412401000     -0.534072000
C       -4.347695000     -0.937094000     -0.973552000
H       -3.609923000     -1.415322000     -1.631919000
C       -4.933828000      0.334096000     -1.615399000
H       -5.118677000     -1.687491000     -0.741895000
H       -5.986761000      0.223127000     -1.917325000
H       -4.349047000      0.601358000     -2.508409000
H       -4.623125000      2.427998000     -0.944391000
H       -5.606744000      1.429549000      0.147057000
H       -4.303485000     -0.670758000      1.184695000
H       -0.615742000     -2.421039000      0.530818000
O       -1.621088000      0.498122000     -2.027311000
H       -0.988089000     -0.226633000     -1.885214000
H       -1.010450000      1.179398000     -2.366539000
37
B- wB97X
V       -1.707706000     -1.233017000      1.422755000
O       -0.875823000      0.162755000      2.393987000
V        1.105586000      0.485932000      2.023755000
O       -1.070665000     -1.258878000     -0.246967000
V        0.157052000     -1.993276000     -1.356548000
O        2.630300000      0.482564000      0.782078000
V        2.749485000      0.262170000     -0.878548000
O        1.695372000     -1.034055000     -1.411510000
O       -1.461782000     -2.594885000      2.216236000
O        4.246839000     -0.066455000     -1.245813000
O        0.475682000     -3.490068000     -0.932582000
O       -0.503054000     -2.000159000     -2.825450000
O        2.323887000      1.729938000     -1.777212000
O       -3.265465000     -0.928439000      1.354687000
O        1.271041000     -1.373370000      2.104837000
H        0.554842000     -1.836834000      2.557798000
O        1.646744000      1.153980000      3.333195000
N       -0.433156000      2.252547000     -1.778829000
C       -0.993371000      3.124193000     -0.769187000
C       -0.751462000      2.468283000      0.617426000
O        0.398384000      1.947764000      0.766710000
H        1.361640000      1.958632000     -1.722782000
O       -1.658885000      2.484428000      1.456358000
C       -1.522751000      1.584796000     -2.451790000
C       -2.479357000      3.287618000     -1.093941000
H       -3.064053000      3.536975000     -0.199333000
C       -2.811454000      1.923293000     -1.694925000
H       -2.613337000      4.086430000     -1.841334000
H       -3.701066000      1.919302000     -2.340492000
H       -2.974326000      1.181922000     -0.895289000
H       -1.329787000      0.501812000     -2.534266000
H       -1.550401000      1.970088000     -3.491944000
H       -0.429781000      4.074833000     -0.750149000
H       -1.329936000      1.032148000      2.277643000
O       -3.154049000     -1.313161000     -2.230221000
H       -2.795447000     -1.148598000     -1.343438000
H       -2.335670000     -1.590902000     -2.679257000
37
C- wB97X
V       -2.498161000     -1.855273000     -0.020443000
O       -0.727955000     -1.627336000     -0.740505000
V       -0.251740000      0.066581000     -1.745220000
O       -2.586775000     -0.784148000      1.321545000
V       -1.831377000      1.032819000      1.243097000
O        0.452823000      1.855737000     -1.731546000
V        0.821000000      2.682860000     -0.286020000
O       -0.183367000      2.035408000      0.911334000
O       -3.541369000     -1.408469000     -1.178025000
O        0.560813000      4.239261000     -0.461922000
O       -2.977881000      2.060121000      1.556247000
O       -1.017385000      0.506902000      2.903974000
O        2.554751000      2.485164000      0.121396000
O       -2.741073000     -3.371654000      0.408272000
O       -1.856929000      0.787321000     -0.811580000
H       -2.642426000      0.274254000     -1.083072000
O       -0.627360000     -0.220554000     -3.228807000
N        3.648611000     -0.117307000      0.393745000
C        3.628542000     -1.334722000     -0.435174000
C        2.196268000     -1.549514000     -0.954923000
O        1.654370000     -0.498905000     -1.438454000
H        2.916529000      1.568754000      0.107694000
O        1.671878000     -2.667158000     -0.893211000
C        3.774052000     -0.457652000      1.611961000
C        4.148096000     -2.467771000      0.462467000
H        3.627547000     -3.410196000      0.252245000
C        3.900156000     -1.929477000      1.877572000
H        5.224819000     -2.618855000      0.292625000
H        4.691128000     -2.168938000      2.603738000
H        2.931321000     -2.256869000      2.290100000
H        0.224949000     -0.560555000      2.313459000
H        3.751293000      0.301873000      2.404878000
H        4.256092000     -1.175305000     -1.328316000
H       -0.009425000     -2.293591000     -0.840440000
O        0.781665000     -1.269351000      1.910137000
H        0.316478000     -1.458210000      1.083520000
H       -1.554519000     -0.245786000      3.182561000
26
D- wB97X
V       -2.741753000     -0.247962000      0.173198000
O       -1.269608000     -1.401120000      0.796127000
V        0.271445000     -1.708729000     -0.507358000
O       -2.111894000      1.346417000      0.225493000
V       -0.335493000      1.805195000     -0.478610000
O        2.031679000     -1.120811000     -0.924345000
V        2.667837000      0.244565000     -0.102396000
O        1.631542000      1.536255000     -0.324564000
O       -3.091472000     -0.687621000     -1.344538000
O        4.138374000      0.574842000     -0.577900000
O       -0.532812000      2.859995000     -1.617409000
O       -0.166390000      2.693706000      1.215853000
O        2.642340000     -0.300964000      1.656719000
O       -4.002608000     -0.433872000      1.125386000
O       -0.400421000     -0.065008000     -1.370140000
H       -1.298864000     -0.228641000     -1.722117000
O       -0.089426000     -2.905034000     -1.423995000
O        1.278923000     -2.500887000      1.152886000
H        1.839679000      0.048902000      2.124527000
H        0.140165000      1.360403000      2.193501000
H       -1.522910000     -2.121934000      1.385443000
O        0.276436000      0.488774000      2.658825000
H       -0.325181000     -0.113774000      2.192566000
H       -1.079905000      2.825003000      1.501283000
H        1.934743000     -1.795712000      1.442923000
H        0.808142000     -2.792196000      1.943517000
14
pyrroline-5-carboxylate
N        0.577560000     -1.219837000     -0.214618000
C       -0.093468000     -0.155953000      0.555040000
C       -1.518817000      0.071612000     -0.037689000
O       -2.438555000     -0.593347000      0.481977000
O       -1.603121000      0.871182000     -0.994850000
C        1.767311000     -0.858796000     -0.473386000
C        0.839714000      1.064866000      0.493297000
H        0.449203000      1.728980000     -0.291742000
C        2.193006000      0.480245000      0.072521000
H        0.878564000      1.623877000      1.439654000
H        2.881969000      0.322678000      0.921824000
H        2.739334000      1.083956000     -0.669115000
H        2.446253000     -1.516733000     -1.035236000
H       -0.231307000     -0.538423000      1.581232000
14
pyrroline-2-carboxylate
N       -0.582335000     -1.169835000      0.075778000
C        0.084475000     -0.084706000      0.013356000
C        1.623389000     -0.025165000     -0.013579000
O        2.091046000      1.125513000      0.134180000
C       -2.009211000     -0.853852000      0.150459000
C       -0.749039000      1.179424000      0.033262000
H       -0.651593000      1.653871000      1.025645000
C       -2.154854000      0.631803000     -0.229632000
H       -0.395810000      1.918596000     -0.699773000
H       -2.402630000      0.724071000     -1.299356000
H       -2.945772000      1.144725000      0.336738000
H       -2.353932000     -1.052101000      1.182018000
H       -2.586077000     -1.529739000     -0.501688000
O        2.239404000     -1.094963000     -0.171333000
30
E - wB97X
V        0.501375000      2.452415000     -0.299773000
O       -1.205429000      1.768895000     -0.724162000
V       -1.498910000     -0.074120000     -1.541652000
O        1.227120000      1.420663000      0.952119000
V        2.430199000      0.040706000      0.784547000
O       -0.897263000     -1.674650000     -1.440491000
V        0.650038000     -2.425482000     -0.712052000
O        1.843557000     -1.114908000     -0.457784000
O        1.328734000      2.393016000     -1.674512000
O        1.225985000     -3.487444000     -1.747846000
O        3.856673000      0.594692000      0.357101000
O        2.554171000     -0.668813000      2.223726000
O        0.294778000     -3.173399000      0.648177000
O        0.377210000      3.948102000      0.207745000
O       -0.452712000      0.574444000     -2.831667000
H        0.318703000      1.104051000     -2.544602000
O       -2.872010000     -0.145299000     -2.254870000
N       -2.596577000     -1.675303000      2.731273000
C       -3.181222000     -0.364645000      2.544664000
C       -2.679077000      0.347193000      1.297175000
O       -2.218787000     -0.373901000      0.355819000
H       -1.592047000     -1.521175000      2.848231000
O       -2.769814000      1.588973000      1.261960000
H       -4.276889000     -0.449342000      2.424445000
H       -1.870856000      1.885550000      0.024006000
O       -0.051907000     -0.083660000      3.049148000
H        0.054101000      0.640434000      2.409402000
H        0.828551000     -0.496525000      2.971326000
H       -3.017074000      0.346909000      3.376228000
H       -2.931253000     -2.062695000      3.610720000
30
F - wB97X
V       -2.681191000     -0.243401000     -0.306976000
O       -1.697841000     -1.816493000      0.029976000
V        0.216971000     -1.985981000     -0.680138000
O       -1.606236000      1.138724000      0.069331000
V       -0.275300000      2.181959000     -0.615154000
O        1.994658000     -1.270168000     -1.170659000
V        2.626632000      0.206878000     -0.689032000
O        1.338268000      1.377890000     -0.455956000
O       -3.160865000     -0.283864000     -1.830618000
O        3.632984000      0.709717000     -1.793077000
O       -0.566805000      2.554379000     -2.130711000
O       -0.252656000      3.531087000      0.256238000
O        3.582522000      0.066539000      0.801308000
O       -3.944473000     -0.213661000      0.650983000
O       -0.410289000     -1.213465000     -2.250930000
H       -1.371701000     -1.168495000     -2.344701000
O        0.393302000     -3.538016000     -0.810974000
N        2.094921000     -0.007127000      3.176930000
C        0.697059000     -0.218261000      3.294236000
C        0.102397000     -1.171302000      2.267555000
O        0.760972000     -1.337061000      1.190504000
H        3.041181000     -0.128408000      1.603314000
O       -1.002101000     -1.672027000      2.528524000
H        0.381623000     -0.529198000      4.307192000
H       -1.620425000     -1.956206000      1.010603000
O       -1.247833000      2.291036000      2.597767000
H       -1.600198000      1.720511000      1.889130000
H       -0.778923000      2.940813000      2.044270000
H        0.160977000      0.748592000      3.114044000
H        2.413863000      0.495251000      4.013130000
30
G - wB97X
V       -2.627683000      0.638343000     -0.217706000
O       -2.106057000     -0.957191000     -0.997629000
V       -0.115045000     -1.097240000     -1.528511000
O       -1.257665000      1.309975000      0.862306000
V        0.536871000      2.088320000      0.255303000
O        1.852098000     -0.999220000     -1.435980000
V        2.790929000     -0.177174000     -0.313857000
O        2.183930000      1.470532000     -0.252894000
O       -2.955125000      1.691011000     -1.363529000
O        4.303267000     -0.159425000     -0.781504000
O        0.257671000      3.466237000     -0.454131000
O        0.846871000      2.432040000      1.794450000
O        2.720242000     -0.923674000      1.273466000
O       -3.908503000      0.394849000      0.666144000
O       -0.152543000      0.860128000     -1.512662000
H       -0.915600000      1.296580000     -1.918173000
O       -0.288674000     -1.800201000     -2.915227000
N        0.674070000     -2.014323000      2.696534000
C       -0.465338000     -2.602573000      2.279308000
C       -0.865321000     -2.622474000      0.909041000
O        0.028670000     -2.219054000      0.025003000
H        1.905042000     -1.340797000      1.704018000
O       -2.029015000     -2.981227000      0.548254000
H       -1.175959000     -3.056739000      2.986366000
H       -2.285851000     -1.804829000     -0.473700000
O       -0.437811000      0.558425000      3.256283000
H       -1.182446000      1.021686000      1.811836000
H        0.208879000      1.246446000      2.999444000
H        0.002817000     -0.285860000      2.997192000
H        0.793080000     -2.173309000      3.698137000
33
[V4O10(OH)2(sacrosinate)(H2O)]3- wB97X
V        1.772838000     -1.855087000     -0.596261000
O        0.273215000     -2.247894000      0.483392000
V       -0.448459000     -0.986671000      1.906872000
O        1.392660000     -0.435251000     -1.599319000
V        1.809079000      1.334750000     -1.330717000
O       -0.697385000      0.686030000      2.170281000
V       -0.088665000      2.240487000      1.332859000
O        1.333610000      1.808962000      0.333463000
O        2.959763000     -1.554148000      0.441334000
O        0.338933000      3.280247000      2.458700000
O        3.368285000      1.574525000     -1.517069000
O        1.010791000      2.192457000     -2.435252000
O       -1.259520000      2.877488000      0.461512000
O        2.136463000     -3.102393000     -1.502395000
O        1.193460000     -1.166588000      2.579727000
H        1.929229000     -1.167241000      1.934557000
O       -1.303033000     -1.751339000      2.948344000
N       -3.743521000      0.382817000     -1.175375000
C       -3.572228000     -1.046463000     -1.235702000
C       -2.348003000     -1.549220000     -0.486078000
O       -1.924415000     -0.840544000      0.481342000
H       -2.867564000      0.783111000     -1.517559000
O       -1.850580000     -2.632392000     -0.846325000
C       -4.838943000      0.835910000     -2.003986000
H       -4.904344000      1.934576000     -1.980733000
H       -5.796937000      0.440571000     -1.624372000
H       -4.447322000     -1.553878000     -0.785556000
H       -0.507676000     -2.586262000     -0.057052000
O       -1.143247000      0.440647000     -2.615072000
H       -0.473237000     -0.200044000     -2.322170000
H       -0.588099000      1.242139000     -2.662617000
H       -4.758907000      0.523471000     -3.068470000
H       -3.487681000     -1.446027000     -2.268429000
