# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T17:44:38+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Journal of Chemical Theory and Computation') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1501653","13.0342","0.001","12.2529","0.0012","13.7875","0.0011","90","","97.983","0.009","90","","2180.6","0.3","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-diaminoanthraquinone","","- C14 H10 N2 O2 -","- C14 H10 N2 O2 -","- C112 H80 N16 O16 -","8","1","","Jacquemin, Denis; Brémond, Eric; Planchat, Aurélien; Ciofini, Ilaria; Adamo, Carlo","TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes","Journal of Chemical Theory and Computation","2011","7","6","1882","","10.1021/ct200259k","","","0.71069","MoKα","","0.1372","0.0741","","","0.135","0.1665","","","","2.02","2.02","1.93","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506342","8.9203","0.0018","12.925","0.003","21.104","0.004","90","","90.521","0.003","90","","2433.1","0.9","110","2","110","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C22 H17 F6 N3 O3 P Re -","- C22 H17 F6 N3 O3 P Re -","- C88 H68 F24 N12 O12 P4 Re4 -","4","1","","Stoyanov, Stanislav R.; Villegas, John M.; Cruz, Arvin J.; Lockyear, Loranelle L.; Reibenspies, Joseph H.; Rillema, D. Paul","Computational and Spectroscopic Studies of Re(I) Bipyridyl Complexes Containing 2,6-Dimethylphenylisocyanide (CNx) Ligand","Journal of Chemical Theory and Computation","2005","1","1","95","","10.1021/ct049956g","","","0.71073","MoKα","","0.0319","0.0279","","","0.0748","0.0868","","","","","","1.184","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1546953","16.3124","0.0008","13.3301","0.0007","11.8532","0.0006","90","","109.949","0.002","90","","2422.8","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H25 Cl4 N2 Rh -","- C24 H25 Cl4 N2 Rh -","- C96 H100 Cl16 N8 Rh4 -","4","1","","Cerón-Carrasco, José Pedro; Ruiz, José; Vicente, Consuelo; de Haro, Concepción; Bautista, Delia; Zúñiga, José; Requena, Alberto","DFT Simulation of Structural and Optical Properties of 9-Aminoacridine Half-Sandwich Ru(II), Rh(III), and Ir(III) Antitumoral Complexes and Their Interaction with DNA.","Journal of chemical theory and computation","2017","13","8","3898","3910","10.1021/acs.jctc.7b00139","","","0.71073","MoKα","","0.0405","0.0369","","","0.0902","0.0926","","","","","","1.08","","","","has coordinates","200265","2020-10-21","18:00:00",""
"1548454","4.5412","0.0004","4.8838","0.0004","10.1982","0.001","90","","98.226","0.007","90","","223.85","0.03","180","2","180","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C3 H5 Li O3 -","- C3 H5 Li O3 -","- C6 H10 Li2 O6 -","2","1","","Mondal, Arobendo; Gaultois, Michael W.; Pell, Andrew J.; Iannuzzi, Marcella; Grey, Clare P.; Hutter, Jürg; Kaupp, Martin","Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.","Journal of chemical theory and computation","2017","","","","","10.1021/acs.jctc.7b00991","","","1.54178","CuKα","","0.0533","0.0444","","","0.1127","0.1206","","","","","","1.09","","","","has coordinates","204264","2020-10-21","18:00:00",""
"1548809","3.25","","3.25","","4.48","","90","","90","","120","","40.98","","300","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Manganese hydroxide","Pyrochroite","- H2 Mn O2 -","- H2 Mn O2 -","- H2 Mn O2 -","1","0.0833333","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","205789","2020-10-21","18:00:00",""
"1548810","3.186","0.001","3.186","0.001","4.653","0.001","90","","90","","120","","40.9","0.02","","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Cobalt hydroxide","","- Co H2 O2 -","- Co H2 O2 -","- Co H2 O2 -","1","0.0833333","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","205790","2020-10-21","18:00:00",""
"1548811","3.1268","0.0001","3.1268","0.0001","4.606","0.0001","90","","90","","120","","38.999","0.002","293","","","","","","","","","","","3","P -3 m 1","-P 3 2""","164","","Nickel dihydroxide - beta","","- H2 Ni O2 -","- H2 Ni O2 -","- H2 Ni O2 -","1","0.0833333","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.08","","","","","","","","","","","","","","","has coordinates","205791","2020-10-21","18:00:00",""
"1548812","7.09","0.09","10.49","0.07","8.46","0.06","90","","107.6","0.2","90","","600","10","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Tripotassium hexacyanomanganate(III)","","- C6 K3 Mn N6 -","- C6 K3 Mn N6 -","- C12 K6 Mn2 N12 -","2","0.5","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.1193","","","","","","","","","","","","","","","has coordinates","205792","2020-10-21","18:00:00",""
"1548813","6.5694","0.0002","8.8057","0.0002","3.2621","0.0001","90","","90","","90","","188.707","0.009","293","","","","","","","","","","","4","P n n m","-P 2 2n","58","","Cobalt bis(cyanamide)","","- C2 H2 Co N4 -","- C2 H2 Co N4 -","- C4 H4 Co2 N8 -","2","0.25","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.008","","","","","","","","","","","","","","","has coordinates","205793","2020-10-21","18:00:00",""
"1548814","6.457","0.002","8.768","0.003","3.23","0.001","90","","90","","90","","182.87","0.1","293","","","","","","","","","","","4","P n n m","-P 2 2n","58","","Nickel bis(hydrogencyanamide)","","- C2 H2 N4 Ni -","- C2 H2 N4 Ni -","- C4 H4 N8 Ni2 -","2","0.25","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.042","","","","","","","","","","","","","","","has coordinates","205794","2020-10-21","18:00:00",""
"1548815","6.6655","0.0007","8.7923","0.0008","3.3304","0.0003","90","","90","","90","","195.18","0.03","293","","","","","","","","","","","4","P n n m","-P 2 2n","58","","Iron(II) bis(carbodiimide)","","- C2 H2 Fe N4 -","- C2 H2 Fe N4 -","- C4 H4 Fe2 N8 -","2","0.25","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.009","","","","","","","","","","","","","","","has coordinates","205795","2020-10-21","18:00:00",""
"1548816","3.536","0.001","3.536","0.001","6.004","0.001","90","","90","","120","","65.01","0.03","","","","","","","","","","","","2","P -3 m 1","-P 3 2""","164","","Titanium selenide","","- Se2 Ti -","- Se2 Ti -","- Se2 Ti -","1","0.0833333","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","205796","2020-10-21","18:00:00",""
"1548817","4.5051","0.0003","4.5051","0.0003","3.1586","0.0002","90","","90","","90","","64.107","0.007","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Iridium(IV) oxide","","- Ir O2 -","- Ir O2 -","- Ir2 O4 -","2","0.125","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.023","","","","","","","","","","","","","","","has coordinates","205797","2020-10-21","18:00:00",""
"1548818","4.4919","0.0008","4.4919","0.0008","3.1066","0.0007","90","","90","","90","","62.68","0.02","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Ruthenium(IV) oxide","","- O2 Ru -","- O2 Ru -","- O4 Ru2 -","2","0.125","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","14","2","670","683","10.1021/acs.jctc.7b01061","","","","","","0.071","","","","","","","","","","","","","","","has coordinates","287642","2023-11-16","09:29:42",""
"1548819","4.5546","0.0001","4.5546","0.0001","2.8528","0.0001","90","","90","","90","","59.18","0.003","373","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Vanadium(IV) oxide - Al-doped","","- O2 V -","- O2 V -","- O4 V2 -","2","0.125","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.029","","","","","","","","","","","","","","","has coordinates","205799","2020-10-21","18:00:00",""
"1548820","4.8473","0.0003","4.8473","0.0003","2.8136","0.0003","90","","90","","90","","66.109","0.009","","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Molybdenum(V) oxide","","- Mo O2 -","- Mo O2 -","- Mo2 O4 -","2","0.125","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.0446","","","","","","","","","","","","","","","has coordinates","205800","2020-10-21","18:00:00",""
"1548821","4.8463","0.0001","4.8463","0.0001","3.0315","0.0001","90","","90","","90","","71.2","0.003","1273","","","","","","","","","","","2","P 42/m n m","-P 4n 2n","136","","Niobium(IV) oxide - HT","","- Nb O2 -","- Nb O2 -","- Nb2 O4 -","2","0.125","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.043","","","","","","","","","","","","","","","has coordinates","205801","2020-10-21","18:00:00",""
"1548822","4.773","0.001","4.773","0.001","15.642","0.001","90","","90","","120","","308.61","0.09","295","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","Manganese carbonate","Rhodochrosite","- C Mn O3 -","- C Mn O3 -","- C6 Mn6 O18 -","6","0.166667","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","51","","929","939","10.1021/acs.jctc.7b01061","","","","","","0.017","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:03",""
"1548823","4.6117","0.0005","4.6117","0.0005","14.735","0.002","90","","90","","120","","271.4","0.06","","","","","","","","","","","Synthetic","3","R -3 c :H","-R 3 2""c","167","","Nickel carbonate","Gaspeite","- C Ni O3 -","- C Ni O3 -","- C6 Ni6 O18 -","6","0.166667","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","42","","4","5","10.1021/acs.jctc.7b01061","","","","","","0.057","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:03",""
"1548824","4.694","0.001","4.694","0.001","15.43","0.01","90","","90","","120","","294.4","0.2","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","Iron carbonate","Siderite","- C Fe O3 -","- C Fe O3 -","- C6 Fe6 O18 -","6","0.166667","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","","","","","","","","","","","","","","","","has coordinates","205804","2020-10-21","18:00:00",""
"1548825","4.6618","0.0005","4.6618","0.0005","14.963","0.002","90","","90","","120","","281.62","0.06","","","","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","Cobalt carbonate","Sphaerocobaltite","- C Co O3 -","- C Co O3 -","- C6 Co6 O18 -","6","0.166667","","Zhao, Qing; Kulik, Heather J.","Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.","Journal of chemical theory and computation","2018","","","","","10.1021/acs.jctc.7b01061","","","","","","0.04","","","","","","","","","","","","","","","has coordinates","205805","2020-10-21","18:00:00",""
"9014004","4.89","","4.89","","3.88","","90","","90","","120","","80.349","","","","","","","","","","","","hypothetical structure","1","P 6/m m m","-P 6 2","191","","","Carbon","- C -","- C -","- C10 -","10","0.416667","","Bucknum, M. J.; Castro, E. A.","The carbon allotrope hexagonite and its potential synthesis from cold compression of carbon nanotubes","Journal of Chemical Theory and Computation","2006","2","","775","781","10.1021/ct060003n","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""