update structures

structures/README.md

@@ -1,4 +1,5 @@
-This dataset contains the optimized (and most stable) structures of the nitroxides, as XYZ files.
+This dataset contains the optimized structures of the nitroxides, as XYZ files.
+Each structure is the most stable among all tested possibilities.
 
 They are organized as `{solvent}/{complexation_state}/mol_{n}/mol_{n}_{state}.xyz`, where:
 
@@ -7,5 +8,5 @@ They are organized as `{solvent}/{complexation_state}/mol_{n}/mol_{n}_{state}.xy
 - `{n}`: the index of the nitroxide, as defined in Fig. 7,
 - `{state}`: redox state of the nitroxide (`ox`, `rad`, `red`).
 
-The title of the XYZ file is the final SCF energy, as computed at the wB97X-D/6-311+G* level in Gaussian 16C01.
+The title of the XYZ file is the final SCF energy, as computed at the wB97X-D/6-311+G* level in Gaussian 16 (C01).
 

structures/acetonitrile/BF4.xyz

@@ -1,5 +1,5 @@
 5
-
+Total Energy                               R     -4.246444196950104E+02
 B   0.00011086 -0.00005071 -0.00002861
 F  -0.23014579  0.30913561  1.35712644
 F   1.32861215 -0.44646865 -0.16192416

structures/acetonitrile/NMe4.xyz

@@ -1,5 +1,5 @@
 17
-
+Total Energy                               R     -2.142406767711811E+02
 N   0.00000000  0.00000000  0.00000000
 C   0.86117157  0.86117157  0.86117157
 C  -0.86117157 -0.86117157  0.86117157

structures/acetonitrile/nitroxide_ACs/mol_15/mol_15_anion.xyz

@@ -1,54 +1,54 @@
 51
-Total Energy                               R     -1.271961824114178E+03
-C  -1.71184331 -1.88545257 -1.02446168
-C  -0.78508551 -1.08450304 -1.95512235
-C  -1.79646234 -3.31396872 -1.56008145
-N  -1.30212906 -1.93141036  0.39258123
-O   0.04754087 -2.22807379  0.57648701
-C  -1.72014146 -0.67953765  1.06945253
-C  -2.00810358 -0.99537382  2.53873105
-C  -0.66610004  0.43956484  1.03966889
-C  -3.05367111 -0.32657055  0.31688790
-C  -3.16174237  1.13934331 -0.00358068
-O  -2.92747166  1.66885292 -1.06444205
-O  -3.56853678  1.85354727  1.06116227
-C  -3.09710846 -1.23796916 -0.92257169
-H   0.24123795 -1.44365921 -1.85959735
-H  -0.79924145 -0.01392918 -1.74624896
-H  -1.09876425 -1.21472258 -2.99681175
-H  -0.80197803 -3.76948363 -1.59358105
-H  -2.21205041 -3.33319290 -2.57372191
-H  -2.43164813 -3.93165819 -0.91699778
-H  -1.09573508 -1.34675314  3.03036823
-H  -2.76596269 -1.77992574  2.62535239
-H  -2.36482094 -0.11058561  3.07657383
-H   0.25424629  0.06117774  1.48452535
-H  -0.99921902  1.30041098  1.62667552
-H  -0.42835030  0.78915101  0.03624136
-H  -3.89081420 -0.55190424  0.98046058
-H  -3.57574844  2.79144403  0.81722209
-H  -3.35257978 -0.68467421 -1.82860158
-H  -3.86281049 -2.00469212 -0.77809148
-N   3.27129887 -1.64322287  0.18854057
-C   2.81401584 -2.85908684 -0.54621945
-C   2.88240839 -1.76984191  1.62402223
-C   4.74473644 -1.49569463  0.06927715
-C   2.58997673 -0.44693554 -0.38723019
-H   1.79508394 -1.88179018  1.65788587
-H   3.31288136 -3.72885555 -0.11910994
-H   1.72867265 -2.92302790 -0.42179742
-H   3.08788302 -2.75148938 -1.59557460
-H   2.86242011 -0.36386847 -1.43858440
-H   1.51865370 -0.60597866 -0.26851958
-H   2.91794136  0.43640013  0.15660303
-H   5.22325433 -2.37642303  0.49545810
-H   5.00496391 -1.40188749 -0.98422773
-H   5.05370203 -0.60271992  0.61110847
-H   3.38226631 -2.64372240  2.04166452
-H   3.20400917 -0.87080808  2.14928351
-B   1.40529346  3.33160878 -0.28944900
-F   2.21097301  4.42521683 -0.67947604
-F   1.34160721  2.40111350 -1.34618212
-F   1.97083908  2.72235952  0.85080683
-F   0.10817141  3.79165494  0.01631175
+Total Energy                               R     -1.271966297878369E+03
+C   1.55171251  2.36490857  0.33569866
+C   2.29720829  1.89667626  1.59229736
+C   2.23608889  3.63296743 -0.18228098
+N   1.52823483  1.37177870 -0.77162333
+O   2.64123662  0.53335590 -0.79906701
+C   0.24584897  0.63656235 -0.73787045
+C  -0.01110430  0.03266891 -2.11471133
+C   0.17151678 -0.48568211  0.31062525
+C  -0.71378409  1.81065857 -0.40899309
+C  -2.08036638  1.36638629  0.03663345
+O  -2.45976661  1.27816455  1.18399401
+O  -2.86986998  1.05420380 -0.99539961
+C   0.05713786  2.61090290  0.64150556
+H   3.35257634  1.71883155  1.37513182
+H   1.87943462  0.97468237  2.00112030
+H   2.22809807  2.66747247  2.36863659
+H   3.24685328  3.40016231 -0.53358663
+H   2.31618977  4.39768042  0.59924908
+H   1.67631606  4.05999902 -1.02075646
+H   0.76839512 -0.69985680 -2.34343413
+H   0.01150220  0.80675250 -2.88821959
+H  -0.98013805 -0.47182582 -2.16016980
+H   1.03096234 -1.14529579  0.18115294
+H  -0.73904886 -1.08085915  0.18427155
+H   0.17910898 -0.11089844  1.33604804
+H  -0.84059441  2.39343462 -1.32538537
+H  -3.71733438  0.70186009 -0.66463091
+H  -0.19504663  2.24247968  1.63848560
+H  -0.20770148  3.67168666  0.61432314
+N   4.53108180 -1.95490798  0.14787047
+C   3.59670613 -2.39168998 -0.93127993
+C   5.41595201 -3.08004688  0.54589413
+C   5.34841603 -0.81189996 -0.35589821
+C   3.72973887 -1.48954455  1.31811347
+H   4.79881975 -3.90009839  0.91042015
+H   4.18636850 -2.72190582 -1.78618492
+H   2.99365393 -3.21697705 -0.55363900
+H   2.97491038 -1.52865227 -1.18545580
+H   3.10923588 -0.66476665  0.95776281
+H   3.12387101 -2.32096106  1.67707187
+H   4.41530535 -1.16192809  2.09926343
+H   5.92124369 -1.15010676 -1.21900228
+H   4.65857992 -0.00936905 -0.62821102
+H   6.02448686 -0.49437129  0.43751132
+H   5.99077229 -3.40136317 -0.32172805
+H   6.08615881 -2.73805180  1.33350004
+B  -5.27563392 -1.37276104  0.19888526
+F  -4.01959939 -1.94260180 -0.06817776
+F  -6.28857883 -2.11290981 -0.43064397
+F  -5.50048394 -1.32312924  1.58297394
+F  -5.29058845 -0.03858637 -0.32041036
 

structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_cation.xyz

@@ -1,63 +1,63 @@
 60
-Total Energy                               R     -1.593620296443508E+03
-C   0.24261718 -1.79237132 -1.51252438
-C   1.04073537 -0.63242606 -2.13453339
-C   0.17306824 -2.98902880 -2.47972606
-N   1.06947150 -2.27400069 -0.33929952
-O   2.21990104 -2.45763473 -0.51845603
-C   0.47414013 -2.55993618  1.01115021
-C  -0.33452404 -3.86653360  0.82772757
-C   1.60196896 -2.77351637  2.00212419
-C  -0.46404103 -1.40388091  1.32720885
-C  -1.34177746 -0.94532681  0.30844335
-C  -1.11171353 -1.28802435 -1.04996585
-C  -2.05655068 -0.99640382 -2.00042928
-C  -3.23365433 -0.31925431 -1.64945762
-C  -3.39613995  0.12665793 -0.36918728
-N  -4.60684919  0.91230376 -0.10710407
-O  -5.64673619  0.52189864 -0.60526798
-O  -4.51107786  1.91814451  0.57103254
-C  -2.46018660 -0.14162732  0.66492767
-C  -2.59122100  0.28555646  2.01066567
-C  -1.66034710 -0.07951246  2.94246517
-C  -0.59995955 -0.94644460  2.61011942
-H   1.99830891 -0.98461574 -2.51757150
-H   1.19553015  0.16717008 -1.40758238
-H   0.45940860 -0.23991540 -2.96799790
-H   1.17752262 -3.35643384 -2.69421359
-H  -0.25917837 -2.63942604 -3.41659186
-H  -0.44182500 -3.79746414 -2.08552116
-H   0.31608447 -4.67477502  0.48858870
-H  -1.17259088 -3.75330153  0.14106765
-H  -0.73026072 -4.11577001  1.81347642
-H   2.25334908 -3.58536790  1.67944402
-H   1.16799874 -3.06753892  2.95691419
-H   2.19406623 -1.86881260  2.14758058
-H  -1.89793165 -1.23992231 -3.04342049
-H  -3.97781149 -0.10173090 -2.40523693
-H  -3.42546165  0.90593445  2.30643419
-H  -1.75854936  0.26535584  3.96550410
-H   0.06710532 -1.27587968  3.39606032
-N   4.45974260  1.11194671  0.05621342
-C   4.86527029  0.09142985 -0.95173772
-C   3.51182156  0.50010446  1.03086586
-C   5.66675110  1.60274799  0.78099914
-C   3.79145403  2.25283789 -0.63489136
-H   2.61765871  0.19020514  0.49517655
-H   5.33666824 -0.74364257 -0.43623634
-H   3.97762544 -0.24348960 -1.48455884
-H   5.56641244  0.54873209 -1.64776315
-H   4.49726251  2.69486734 -1.33609682
-H   2.91850662  1.87549790 -1.16335530
-H   3.49184585  2.98428003  0.11242781
-H   6.13831118  0.75934828  1.28256699
-H   6.35226917  2.04289314  0.05889749
-H   5.35635406  2.34948242  1.50992551
-H   3.99778827 -0.35271361  1.50128004
-H   3.24916515  1.24525731  1.77901431
-B  -0.15669316  2.85485827 -0.20158001
-F  -0.87181594  2.28202447 -1.27177626
-F   0.72472588  3.83747393 -0.70571809
-F  -1.05360787  3.45414409  0.70557976
-F   0.58495497  1.85704447  0.46381298
+Total Energy                               R     -1.593626040906272E+03
+C   0.82975844 -1.65536048 -1.62533346
+C   1.16272895 -0.33472196 -2.33843061
+C   1.03899288 -2.85185291 -2.57031780
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+C   1.51227217 -2.24018077  0.86350886
+C   1.10495166 -3.72983529  0.75263770
+C   2.73938237 -2.10358716  1.74411406
+C   0.30856560 -1.40189552  1.26945804
+C  -0.75682883 -1.25550287  0.34001813
+C  -0.56369192 -1.56406055 -1.03253761
+C  -1.63784199 -1.60593923 -1.88454268
+C  -2.92379278 -1.28312855 -1.42517273
+C  -3.08840089 -0.84883252 -0.14066537
+N  -4.43761063 -0.40527640  0.22559823
+O  -5.37462755 -1.08594475 -0.14513871
+O  -4.55262840  0.63066536  0.85600243
+C  -2.02486014 -0.80252595  0.80020241
+C  -2.15204071 -0.38844598  2.15048389
+C  -1.07133962 -0.42997346  2.98650932
+C   0.16269190 -0.95838658  2.55570979
+H   2.16352552 -0.36717583 -2.76856675
+H   1.08315734  0.50748049 -1.65201565
+H   0.44210843 -0.20638342 -3.14583427
+H   2.07809774 -2.88963561 -2.90000680
+H   0.41611209 -2.69763507 -3.45094713
+H   0.76396783 -3.79669310 -2.10310670
+H   1.93036216 -4.32223830  0.35398416
+H   0.21224591 -3.88727026  0.14895501
+H   0.89055056 -4.06013504  1.77010981
+H   3.55950060 -2.70606031  1.35341134
+H   2.49658173 -2.49326588  2.73221354
+H   3.06165508 -1.06709245  1.83230985
+H  -1.51107500 -1.83931661 -2.93424626
+H  -3.76525546 -1.31540125 -2.10603818
+H  -3.10286020 -0.03645569  2.52604435
+H  -1.17176460 -0.09564117  4.01282532
+H   0.96883611 -1.04618413  3.27243662
+N  -1.16519658  3.14635836 -0.43285704
+C  -1.54246037  2.31354508 -1.60928409
+C  -2.29329725  3.18161720  0.53918852
+C   0.03432074  2.54866655  0.21934439
+C  -0.84717114  4.53138512 -0.88106185
+H  -3.16519255  3.61344623  0.05057317
+H  -1.73988906  1.30020041 -1.26598368
+H  -2.43439909  2.73630348 -2.06860390
+H  -0.71596351  2.31669458 -2.31765200
+H  -0.02149229  4.48756472 -1.58934814
+H  -1.72948382  4.95706927 -1.35590085
+H  -0.56482887  5.12245175 -0.01146571
+H  -0.20559262  1.53138690  0.52292894
+H   0.84998477  2.54695398 -0.49857218
+H   0.29762218  3.14935507  1.08788174
+H  -2.50889365  2.16464533  0.85939425
+H  -1.99828582  3.79070732  1.39215363
+B   3.54068762  1.71662545  0.24559114
+F   4.76353797  1.05082381  0.45430803
+F   3.43952686  2.11063749 -1.10450480
+F   2.47172429  0.84729863  0.56056957
+F   3.47148194  2.85434109  1.07510241
 

structures/acetonitrile/nitroxide_ACs/mol_54/mol_54_rad.xyz

@@ -1,63 +1,63 @@
 60
-Total Energy                               R     -1.593809229809829E+03
-C   0.46629865 -0.73378693  0.62753001
-C   0.15902660 -1.66186670  1.81244191
-C  -0.39596490 -1.12438797 -0.58522902
-N   0.09394904  0.63558292  1.05858649
-O  -1.08659497  0.76673658  1.51315383
-C   0.77008196  1.88817774  0.64027844
-C   0.05892794  2.44374446 -0.60542367
-C   0.62564130  2.87132898  1.81001325
-C   2.23671860  1.64287657  0.32564609
-C   2.76724176  0.33264633  0.15619585
-C   1.93812902 -0.81972860  0.26392491
-C   2.46287716 -2.06391969  0.00247464
-C   3.81321762 -2.23313179 -0.32396600
-C   4.63057411 -1.14050888 -0.37184895
-N   6.04583519 -1.40210305 -0.64144564
-O   6.31758906 -2.23217519 -1.49090814
-O   6.88217887 -0.80494690  0.01407604
-C   4.15509080  0.18256950 -0.16653668
-C   4.95934708  1.33409061 -0.34008074
-C   4.41128604  2.57787343 -0.19668692
-C   3.05576578  2.73031378  0.13914513
-H  -0.88677233 -1.55721267  2.09902321
-H   0.78842014 -1.41450185  2.67119944
-H   0.33220421 -2.70333801  1.54058941
-H  -1.45120412 -1.05420970 -0.32129005
-H  -0.18834680 -2.15638370 -0.87475377
-H  -0.19411820 -0.47924223 -1.44279081
-H  -1.00027616  2.59174490 -0.39129128
-H   0.15999431  1.76785883 -1.45707099
-H   0.49287332  3.40779037 -0.87980851
-H  -0.42789431  3.01146141  2.04920081
-H   1.04400225  3.84343633  1.54973991
-H   1.14149750  2.49552867  2.69729080
-H   1.83897008 -2.94716089  0.05052865
-H   4.20873443 -3.22478106 -0.50667224
-H   6.00437653  1.23693431 -0.59988505
-H   5.02510962  3.45961148 -0.34612874
-H   2.66053320  3.73481774  0.23188836
-N  -4.44069347  1.91136777 -0.73863853
-C  -3.34075979  0.93465715 -0.98690609
-C  -5.27196002  1.43833507  0.40577406
-C  -3.85829381  3.24395241 -0.41299199
-C  -5.29017127  2.02581954 -1.95740639
-H  -5.68620942  0.46424222  0.15494360
-H  -2.73109434  0.86370791 -0.08733293
-H  -3.78190352 -0.03052002 -1.22613987
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-H  -4.66972111  2.37221624 -2.78237387
-H  -5.70692809  1.04625084 -2.18557203
-H  -6.08941335  2.73888834 -1.76200583
-H  -3.24243287  3.14720784  0.47930756
-H  -3.25329008  3.57667170 -1.25470495
-H  -4.67205878  3.94507984 -0.23465308
-H  -4.63858261  1.36034735  1.28755695
-H  -6.07032424  2.15850171  0.57743180
-B  -4.51455659 -2.58487303  0.08239144
-F  -3.53337805 -2.77325523 -0.91289562
-F  -4.91279600 -3.83833871  0.59300209
-F  -3.98781050 -1.79841402  1.12644693
-F  -5.63369240 -1.93299344 -0.48245283
+Total Energy                               R     -1.593812302219978E+03
+C   0.33284402 -1.61631802 -1.41168900
+C   1.12045071 -0.55261054 -2.19300679
+C   0.26323305 -2.92053542 -2.22443702
+N   1.09091912 -1.86694290 -0.16111753
+O   2.30081698 -2.22371574 -0.32107876
+C   0.45578559 -2.19296648  1.14280604
+C   0.05985440 -3.68179576  1.14721061
+C   1.49366590 -1.93100570  2.23670945
+C  -0.79301677 -1.34760033  1.33398318
+C  -1.53317688 -0.88082179  0.20922505
+C  -1.05787146 -1.08071523 -1.11680984
+C  -1.85186764 -0.73239551 -2.18490236
+C  -3.09842508 -0.12606387 -1.99740390
+C  -3.52022614  0.15552455 -0.72895086
+N  -4.78485223  0.88399330 -0.61656881
+O  -5.69795472  0.55058275 -1.35210160
+O  -4.85835112  1.80359514  0.17952380
+C  -2.78186570 -0.21680457  0.42520476
+C  -3.24775743 -0.02430537  1.74868972
+C  -2.50442103 -0.46782128  2.80499461
+C  -1.28066750 -1.13019707  2.59798526
+H   2.13149747 -0.90883248 -2.38926313
+H   1.16880830  0.37733797 -1.62435951
+H   0.63906949 -0.35078789 -3.15049979
+H   1.27027595 -3.32108582 -2.35462314
+H  -0.15665263 -2.72582710 -3.21302437
+H  -0.35611658 -3.67213768 -1.73264796
+H   0.92617507 -4.30076120  0.89964678
+H  -0.73878676 -3.88697924  0.43180245
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