共 50 条
- [21] Infinite Basis Set Extrapolation for Double Hybrid Density Functional Theory 2: Effect of Adding Diffuse Basis FunctionsJOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2012, 59 (09) : 1094 - 1103Chuang, Yao-YuanChen, Sheng-Min
- [22] Density functional theory study of some structural and energetic properties of small lithium clusters - CommentJOURNAL OF CHEMICAL PHYSICS, 1997, 107 (03): : 1032 - 1033Yannouleas, CLandman, U
- [23] Density functional theory study of some structural and energetic properties of small lithium clusters - ResponseJOURNAL OF CHEMICAL PHYSICS, 1997, 107 (03): : 1034 - 1034Gardet, GRogemond, FChermette, H
- [24] Does Mg4 exist?: A combined Gaussian, complete basis set and density functional theory studyJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 629 : 7 - 10Jalbout, AF
- [25] Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulasINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2019, 119 (10)Chinini, Guilherme LuizCustodio, Rogerio
- [26] Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methodsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 499 : 137 - 140Jursic, BS
- [27] Gaussian, complete basis set, and density functional theory methods evaluation of the electron affinity for BO, B, and OJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 467 (01): : 1 - 6Jursic, BS
- [28] Complete basis set, hybrid-density functional theory study, and natural bond orbital interpretations of the conformational behavior of halocarbonyl, thiocarbonyl, and selenocarbonyl isocyanatesCANADIAN JOURNAL OF CHEMISTRY, 2012, 90 (04) : 333 - 343Mousavi, Seiedeh NegarNori-Shargh, DavoodYahyaei, HooriyeFrahani, Kobra Mazrae
- [29] Basis set dependence of phosphate frequencies in density functional theory calculationsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (11) : 2435 - 2439Rudbeck, Maria
- [30] Structural, energetic, and vibrational features of azacubanes as energetic materials studied with density functional theory methodsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 530 (1-2): : 21 - 30Jursic, BS