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] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4807686241927051357433503 | 4807686241927051357433503170661017385795060152082481871136442406590088330306904600470049473622956902070243532425081989500910067687439496286807878762751596 | 2025-04-16T18:07:48 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,379.84055 | [
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[
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3.25514... | [] | null | null | null | null | null | -54.604624 | 7.380718 | 3.458654 | null | CO_9028779997224227548902309 | 9028779997224227548902309397049707721859596587604972462235181955432647892361985688980468630492161238552117331677049046889575933529998968143914034934225682 | 11478793057534262488414276155368300319328513808920509615657687025796119261702273401791318377852400847541691481904484877165174503698744361462837336341984475 | [
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[
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0.6851157,
1... | [
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false,
false
] | C7H5O | C7H5O | A7B5C | [
"C",
"H",
"O"
] | [
0.5384615384615384,
0.38461538461538464,
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PO_4813324071363363308707775 | 4813324071363363308707775678895253700393750859709193384911295624365118576303412188129066880284200971239033152652627743000372563933174229421844958605330560 | 2025-04-16T21:21:56 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,166.23845 | [
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[
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[
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-4.95469... | [] | null | null | null | null | null | -20.906991 | 23.068648 | 9.488796 | null | CO_7518864864795025371772380 | 7518864864795025371772380715214403232179801992245732445132165916058751812974046574884068606650066877077340550135581944910613840851284996263429290567045482 | 8852551842070082080789944303280923954500239365231838726956418860114882089831196835533931928166434130724464632154040919145629090436370081770765326204825614 | [
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[
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[
3.87209398,
-0.2456358... | [
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false,
false
] | C2H3O | C2H3O | A3B2C | [
"C",
"H",
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] | [
0.3333333333333333,
0.5,
0.16666666666666666
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8
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PO_4813146752337674738648331 | 4813146752337674738648331856760677958225881244437409823345171428235870553766265966782042745740737968362080661706379117349232778143813795950541470553822955 | 2025-04-16T21:30:02 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,207.882854 | [
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[
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[
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[
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-1.0404... | [] | null | null | null | null | null | -20.38264 | 7.683333 | 3.838173 | null | CO_1188840136402190583226912 | 1188840136402190583226912043991195735730734957831004871785459004477449327634311709343286611380627689146195143485353958481063603258514266837909576661621096 | 2413064959552658158301705828780858726061589867466037195269307712837844610807320073704936331477968174880638805394077080682191214847305339444583763394352278 | [
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[
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[
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-1.310016... | [
false,
false,
false
] | CH2O3 | CH2O3 | A3B2C | [
"C",
"H",
"O"
] | [
0.16666666666666666,
0.3333333333333333,
0.5
] | [
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1
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] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
PO_4812023845496358866731556 | 4812023845496358866731556359031172716887403625939634410752319146847140353182010010293540292071613630604182668441725494332388123985266186870343677336043927 | 2025-04-16T17:56:50 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,296.323927 | [
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[
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[
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[
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0.33362... | [] | null | null | null | null | null | -39.212564 | 6.800318 | 1.792915 | null | CO_7084924963936911240034676 | 7084924963936911240034676767781669376005246411697346138112956994268798001553816048928588881669146744525856812914976095085705921949377722274470527764764718 | 6328268966323063586313151477958751474629744755338314688007072500717830709089491644680572741042077312039212685541962814076492276520952204177047381865083324 | [
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[
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-0.55845299,
-0.6625208
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[
0.38273716,
0.8384... | [
false,
false,
false
] | C2H8O2 | CH4O | A4BC | [
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"H",
"O"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
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1
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PO_4811162383773413136522469 | 4811162383773413136522469258867055212392109747752989689630221071977179629676136174023029107002317291539356186796573379536305732191970999546038346057036620 | 2025-04-16T16:23:19 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,435.409638 | [
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[
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[
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[
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6.1552... | [] | null | null | null | null | null | -57.344855 | 6.372412 | 2.206624 | null | CO_1478596004627210996706576 | 1478596004627210996706576634759063940458694347421678596256979836755282802784750173874234800302658012070585508285987357956403269746138523682884214743374180 | 4548350073892855133169018102419223921540797894401398674783867373981708749278129920054253449808624596252590015723208980677058795701624639742801369785330913 | [
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[
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... | [
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false
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"H",
"O"
] | [
0.3333333333333333,
0.4666666666666667,
0.2
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8,
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1
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PO_4826466709938259979299764 | 4826466709938259979299764039939251813543241337948750744102244669908623508973391985464813660494105290252298680637726969817889332995743903994818333689474671 | 2025-04-16T22:03:29 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,162.428802 | [
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[
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[
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[
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[
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[
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1.37495798,... | [
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false,
false
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"H",
"O"
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0.3333333333333333,
0.5,
0.16666666666666666
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1
] | 6 | 3 | 0 | [
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PO_4824907089959720386137600 | 482490708995972038613760057495639462459608692054602158010205365373360157870850110842658963682963668768489871858418379370811669802706456990603867231551107 | 2025-04-16T20:09:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,145.99157 | [
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[
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[
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] | [] | null | null | null | null | null | -14.37805 | 14.698034 | 7.329058 | null | CO_1362733301247755959470791 | 1362733301247755959470791867845988825403240730945470225020569549439128750532476064999231038980250339494297900164554031517139294638189999903963999237765536 | 6376746334671641389626528312073310315281728419836172716166506385266846537096446203148924626854214534811439701427862529103349638495525459996803284832023510 | [
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[
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[
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] | [
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false,
false
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0.4,
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0.2
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6,
6,
8,
1,
1
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PO_4828617313475748380089798 | 482861731347574838008979832631482196779683263867992474529745163108149336245285937207229858871473997501084506295808951806352873842965117734086905692593600 | 2025-04-16T15:42:27 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,278.305168 | [
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[
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0.1157656... | [] | null | null | null | null | null | -34.911744 | 5.502573 | 2.281769 | null | CO_1202008880226838380114645 | 1202008880226838380114645704765671986043243173388995488633872259368184909182372197334599831010209840516744269394405216316160225403103951454603690920489085 | 5274894703343334707748087273610504661145829216138814516801183169713540909190095171804947808066163009774014184824627707394052640440345161445588260996787506 | [
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[
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[
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... | [
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PO_4849193184843705907985507 | 4849193184843705907985507260411699820227847050844513874584584464388792386114072922079859372191533520220246128241962619662740769931435882950776118420646534 | 2025-04-16T18:54:58 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,471.021399 | [
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PO_4863818231223642342083399 | 4863818231223642342083399982415002346033400099045794352582727548735915331825940993386019946868060077012400262684929327726222003274060893324754613264550207 | 2025-04-16T21:27:46 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -7,239.90818 | [
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[
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[
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PO_4863698466754855422137017 | 4863698466754855422137017716642641728430737142799448870047294764910371069745338396053103399178723472305432020481573703158985029437215797704538321555577805 | 2025-04-16T19:57:28 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,369.838932 | [
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[
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[
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PO_4866867792889226562692847 | 4866867792889226562692847815582594502662797501246254760425997988917612585228381227911479398516806525288008476349052179252299411295293065724551714129835738 | 2025-04-17T18:48:22 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -12,427.010247 | [
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[
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PO_4867265027579141460898427 | 4867265027579141460898427053101185968807815124908396401918958087541170586160222027386537956246904172190856000884188558389001437237350739439383615401275283 | 2025-04-16T16:07:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,122.460105 | [
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0.5,
0.5
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8,
8,
1
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PO_4867555121002422404075965 | 4867555121002422404075965044960176193438602397128380244674796608319240971910306403529867042543037311986056983894099732953782179546086329859056883731670265 | 2025-04-16T15:45:01 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -4,276.477551 | [
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[
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[
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0.056495... | [
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PO_4867307917617676045031671 | 4867307917617676045031671127098902200479965955101716268703556676918600161897392961837073555626267721907686334588739757591522451780907727121691441953244106 | 2025-04-16T20:09:34 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -1,081.962186 | [
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0.75
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1
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PO_4872027038813923508145392 | 4872027038813923508145392015214359685557256861997160459539879826810981400303051416609866733245396756458365219841154051939572685665726906943336401788715584 | 2025-04-16T21:29:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,451.042898 | [
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[
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[
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PO_4872935319990504037475215 | 4872935319990504037475215138769590440244368353926293163109872199616796637803068165831730884372504916240420726865672658930860030048444426454723740307058243 | 2025-04-16T16:32:54 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,430.845536 | [
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PO_4882165384602130394829055 | 4882165384602130394829055907022262254920576406170297479983613549617839432671930279306112266334512445665473578816056863071794342096326434700614694592265312 | 2025-04-16T18:03:13 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -3,131.266618 | [
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0.2
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1
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PO_4882605931253489544295771 | 4882605931253489544295771886522175694967669252801618958825881762841966942578537148856066580861597314595127888964721379069620304049820600017410442567443249 | 2025-04-16T21:12:08 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -11,435.099485 | [
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0.5,
0.25
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1,
1
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PO_4875097855044102455770343 | 4875097855044102455770343442853148342212320802689358476772406269039797641698532484235255968041202714618936979650877065841227142157429515079864338307845139 | 2025-04-16T18:33:37 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -9,414.512746 | [
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PO_4881186918220474426244640 | 4881186918220474426244640206179723906730370893369488455971919096687208188901555264424261180561524189291117614726397873929371202718472615614271030886536374 | 2025-04-16T18:14:38 | DS_anwiyxoek66t_0 | 1 | ORCA | DFT-revPBE+D3 | -6,214.698337 | [
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] | [
"COLL_test_112"
] | null | data/MD/0827/MD_1028830332760892726700827.json | null | null | null | {"basis-set": "def2-TZVP", "hash": "10288303327608927267008273737511740774084537735673245105889088664511603802479588448031792629006652747708548657204088860280962321379315579279194533039107758", "id": "MD_1028830332760892726700827"} |
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