. "Valdes, Haydee" . "A new database of nucleic acid base trimers has been developed that includes 141 geometries and tabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes onsiderably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous and in particular include simultaneous hydrogen bonding and stacking interactions, which is similar to the situation in actual biopolymers Various DFT functional were tested to reproduce the interaction energies nad geometries. The best reproduction of the BSSE corrected RI-MP2 stabilization energies was achieved by the TPSS functional combined with empirical dispersion; removal of the dispersion correction leads to significantly degraded performance."@en . "5"^^ . "5000;5008" . "Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies"@en . . . "411520" . . "IR spectrum; guanine; deoxyguanosine"@en . . "1463-9076" . "Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies" . . "Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies"@en . "3"^^ . "Valdes, Haydee" . . . . "RIV/61388963:_____/07:00086036" . . "Srovn\u00E1vac\u00ED RI-MP2 datab\u00E1ze geometri\u00ED a interak\u010Dn\u00EDch energi\u00ED trimer\u016F b\u00E1z\u00ED nukleov\u00FDch kyselin. Jak jsou p\u0159esn\u011B jsou DFT metody schopny reprodukovat z\u00EDskan\u00E1 data"@cs . "Cramer, Ch. J." . "Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies" . "Srovn\u00E1vac\u00ED RI-MP2 datab\u00E1ze geometri\u00ED a interak\u010Dn\u00EDch energi\u00ED trimer\u016F b\u00E1z\u00ED nukleov\u00FDch kyselin. Jak jsou p\u0159esn\u011B jsou DFT metody schopny reprodukovat z\u00EDskan\u00E1 data"@cs . . "Physical Chemistry Chemical Physics" . "P(GA203/05/0009), P(LC512), Z(AV0Z40550506)" . . "Hobza, Pavel" . . "9"^^ . "9" . . . "Kabel\u00E1\u010D, Martin" . "[24750068F6F4]" . "V \u010Dl\u00E1nku je p\u0159edstavena nov\u00E1 testovac\u00ED database obsahuj\u00EDc\u00ED geometrie a interak\u010Dn\u00ED energie 141 trimer\u016F b\u00E1z\u00ED nukleov\u00FDch kyselin vypo\u010Dten\u00FDch na RI-MP2 \u00FArovni. Oproti d\u0159\u00EDve publikovan\u00FDm databn\u00E1z\u00EDm tato database je mnohem heterogennej\u0161\u00ED, proto\u017Ee obsahuje syst\u00E9my, ve kter\u00FDch jsou p\u0159\u00EDtomny r\u016Fzn\u00E9 typy interakc\u00ED pohromad\u011B. Z DFT funkcion\u00FD\u016F jsou v\u00FDsledky nejl\u00E9pe reprodukov\u00E1ny TPSS funkcion\u00E1lem s empirick\u00FDm zahrnut\u00EDm disperzn\u00ED energie."@cs . "Sherer, E. C." . "36" . . "RIV/61388963:_____/07:00086036!RIV08-AV0-61388963" . "A new database of nucleic acid base trimers has been developed that includes 141 geometries and tabilization energies obtained at the RI-MP2 level of theory with the TZVPP basis set. Compared to previously compiled biologically oriented databases, this new construct includes onsiderably more complicated structures; the various intermolecular interactions in the trimers are quite heterogeneous and in particular include simultaneous hydrogen bonding and stacking interactions, which is similar to the situation in actual biopolymers Various DFT functional were tested to reproduce the interaction energies nad geometries. The best reproduction of the BSSE corrected RI-MP2 stabilization energies was achieved by the TPSS functional combined with empirical dispersion; removal of the dispersion correction leads to significantly degraded performance." . . . . "GB - Spojen\u00E9 kr\u00E1lovstv\u00ED Velk\u00E9 Brit\u00E1nie a Severn\u00EDho Irska" .