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Browsing by Author Ortuño Maqueda, Manuel Angel

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Showing results 1 to 20 of 209  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required24-May-2024/Barrier_Height_M2 Defect_OH_DMMP_I3Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point StructureRM06DEF2TZVP DEF2SVP GEN-4651.00061937; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OH_DMMP_TS4Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point StructureRM06DEF2TZVP DEF2SVP GEN-4650.97417679; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OH_H2O_H2O_I1Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06DEF2TZVP DEF2SVP GEN-4117.44348413; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OH_H2O_H2O_TS1Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06DEF2TZVP DEF2SVP GEN-4117.43287731; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OiPr_Fur_I2Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point StructureRM06DEF2TZVP DEF2SVP GEN-4425.38089644; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OiPr_Fur_TS2Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06DEF2TZVP DEF2SVP GEN-4425.35448403; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OiPr_ML_I3Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point StructureRM06DEF2TZVP DEF2SVP GEN-4542.23261403; Eh
Login required24-May-2024/Barrier_Height_M2 Defect_OiPr_ML_TS3Ortuño Maqueda, Manuel AngelGaussian; 16; ES64L-G16RevC.01Single point MinimumRM06DEF2TZVP DEF2SVP GEN-4542.20404309; Eh
thumbnail.jpeg30-Mar-2022/Co_fcc Co-1-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--689.00871171; eV
thumbnail.jpeg30-Mar-2022/Co_fcc Co-4-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--701.74403736; eV
thumbnail.jpeg30-Mar-2022/Co_fcc Co-5-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--705.49300016; eV
thumbnail.jpeg30-Mar-2022/Co_fcc Co_fccOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--684.74653022; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-flat-0-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--766.21480829; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-flat-1-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--770.52017004; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-flat-4-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--782.71759898; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-flat-5-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--785.74057325; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-tilt-0-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--765.36874031; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-tilt-1-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--769.67191600; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-tilt-4-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--782.43044711; eV
thumbnail.jpeg30-Mar-2022/Co_fcc FAL-tilt-5-ClOrtuño Maqueda, Manuel Angelvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 17 2019 10:11:08) complexGeometry optimizationDFT--786.36464982; eV
Showing results 1 to 20 of 209  next >