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Showing results 168 to 187 of 1385 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023CPuiggalĂ­ I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2044.02419551; Eh
Login required27-Feb-2017C-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---768.98343082; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_103Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--310.09226726; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_120Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--310.03323309; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_136Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.34182972; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_152Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.16842936; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_168Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.23580864; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_183Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.36535393; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_199Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.55124456; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_214Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.71009230; eV
thumbnail.jpeg17-Dec-2023C1_H_act_scan_228Strugovshchikov, Evgeniivasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complexGeometry optimizationDFT--309.83838698; eV
Login required1-Feb-2017/C2(7892)-C70 Sc2S@C2(7892)-C70Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.38582430; Eh
Login required1-Feb-2017/C2v(11188)-C72 C2v(11188)-C72H4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-23.70263198; Eh
Login required2-Feb-2017/C2v(1809)-C60 C2v(1809)-C60Cl2_(1)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.29262006; Eh
Login required1-Feb-2017/C2v(1809)-C60 C2v(1809)-C60Cl4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.45356598; Eh
Login required1-Feb-2017/C2v(1809)-C60 C2v(1809)-C60HMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.26650767; Eh
Login required2-Feb-2017/C2v(1809)-C60 C2v(1809)-C60H2_(2)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.42653029; Eh
Login required2-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60F4_(2)Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.82795034; Eh
Login required2-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60H2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.52493920; Eh
Login required1-Feb-2017/C2v(1809)-C60 Ca@C2v(1809)-C60H4Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.82672167; Eh