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Showing results 193463 to 193482 of 194464 < 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.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.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
thumbnail.jpeg7-Oct-2019LaS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--260.45416298; eV
thumbnail.jpeg7-Oct-2019Li2S(100)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--106.73120538; eV
thumbnail.jpeg7-Oct-2019LiBr(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexGeometry optimizationDFT--113.31674732; eV
thumbnail.jpeg7-Oct-2019LiF(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--337.70304478; eV
thumbnail.jpeg9-Jun-2017/Linear linear04Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Linear linear08Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Linear linear10Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Lv3 Lv3Swart, MarcelADF; 2017Geometry optimizationDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Lv3 Lv3_spSwart, MarcelADF; 2017Single pointDFTTZ2P-
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures ga_m062x_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRM062X6-31G(D,P) GEN-532.859368161; Eh