共 50 条
- [42] How to choice basis set in density functional theory for electronic structures of molecules? ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 230 - PHYS
- [43] Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory SCIENTIFIC REPORTS, 2018, 8
- [44] Performance and basis set dependence of density functional theory dipole and quadrupole moments JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 506 : 1 - 8
- [48] High level of ab initio and density functional theory computational study of structural and energetic properties of tetrafluorohydrazine rotamers JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 434 : 67 - 73
- [49] Assessment of basis set and functional dependencies in density functional theory: Studies of atomization and reaction energies JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (10): : 1927 - 1934
- [50] Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study Theoretical Chemistry Accounts, 2012, 131