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Showing results 195063 to 195082 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jun-2020j_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1764.39449960; Eh
thumbnail.jpeg8-Jun-2020j_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1764.27316753; Eh
thumbnail.jpeg28-Oct-2020JK_free_ylideLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYP6-31G(D)-
thumbnail.jpeg28-Oct-2020JK_free_ylide_rearrangement_productLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYP6-31G(D)-
thumbnail.jpeg28-Oct-2020JK_free_ylide_rearrangement_TSSLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYP6-31G(D)-
thumbnail.jpeg28-Oct-2020JK_Rh_bound_ylideLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg28-Oct-2020JK_Rh_unbound_rearrangement_productLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg28-Oct-2020JK_Rh_unbound_rearrangement_TSSLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg28-Oct-2020JK_Rh_unbound_ylideLaconsay, CroixGaussian; 09; EM64L-G09RevB.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg30-Jan-2021KLaconsay, CroixGaussian; 09; ES64L-G09RevD.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg8-Jun-2020k_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1839.68465851; Eh
thumbnail.jpeg8-Jun-2020k_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1839.55241629; Eh
thumbnail.jpeg7-Oct-2019KF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--86.48133357; eV
thumbnail.jpeg7-Oct-2019KH(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--66.10552469; eV
thumbnail.jpeg20-Jan-2021Korundamine_ASemenov, ValentinGaussian; 09; IA32W-G09RevA.02Geometry optimization MinimumRM062XCC-PVTZ AUG-CC-PVTZ GEN-2531.17040365; Eh
thumbnail.jpeg19-May-2021LLaconsay, CroixGaussian; 16; AS64L-G16RevC.01Single point StructureRB3LYP6-31+G(D,P)-
thumbnail.jpeg8-Jun-2020l_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1803.73687470; Eh
thumbnail.jpeg8-Jun-2020l_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1803.60739097; Eh
thumbnail.jpeg7-Oct-2019LaN(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--349.99020092; eV
thumbnail.jpeg7-Oct-2019LaS(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--113.93872096; eV