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Showing results 283 to 302 of 738 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)2-Zr_diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92140406; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
thumbnail.jpeg14-Oct-2021/DIRECT TSA-DIRECTMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1503.11668137; Eh
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30_8Spivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_2_30_8_testSpivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_exp_casscfSpivak, MarianoMolcas; 8.0Single pointCASSCF--
thumbnail.jpeg20-Jul-2018/dpa Cr2dpa4_exp_sewSpivak, MarianoMolcas; 8.0Single point---
thumbnail.jpeg29-Sep-2020DSiBOD_CH2Cl2Masip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_DMFMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
thumbnail.jpeg29-Sep-2020DSiBOD_MeCNMasip, AlbertADF; 2017Single pointB3LYPTZ2P-
Login required15-Nov-2016Facing-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---767.94023186; eV
Login required27-Feb-2017facing-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---767.95045838; eV
Login required15-Nov-2016Facing-K-gasLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---769.10130560; eV
Login required27-Feb-2017facing-k-gas-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---769.10130255; eV
Login required15-Nov-2016Facing-K-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.14754492; eV
Login required27-Feb-2017facing-k-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.19742746; eV
Login required15-Nov-2016Facing-solLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexGeometry optimization---775.01509331; eV
Login required27-Feb-2017facing-sol-freqLang, Zhong Lingvasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complexFrequencies---775.17660472; eV