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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required23-Jun-2021Ta(NPh)Cp_Cl2Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-764.544447645; Eh
Login required23-Jun-2021(Ta(NPh)Cp_Cl2)2Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1529.08647446; Eh
Login required23-Jun-2021Ta2H2(C5H4SiMe3)2Cl4Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-810.350390533; Eh
Login required23-Jun-2021Ta2H2(C5Me4H)2Cl4Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-878.738358270; Eh
Login required23-Jun-2021Ta2H2-mono_PhNNPhSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.15262654; Eh
Login required23-Jun-2021Ta2H2-NN_diSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.19077477; Eh
Login required23-Jun-2021Ta2H2-one_N-bridgeSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.21281568; Eh
Login required23-Jun-2021Ta2H2-two_N-bridgeSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-1529.04760950; Eh
Login required23-Jun-2021Ta2H2_mono-to-di_PhNNPhSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.14061214; Eh
Login required23-Jun-2021Ta2H2Cp_2Cl4Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-957.376442212; Eh
thumbnail.jpeg29-Sep-2020TBAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-10.29566200; Eh
thumbnail.jpeg17-Oct-2017tba_1Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--686.025411030; Eh
thumbnail.jpeg17-Oct-2017tba_2Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--686.015050513; Eh
thumbnail.jpeg17-Oct-2017tba_3Sole, AlbertGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--686.026550534; Eh
thumbnail.jpeg29-Sep-2020TEAMasip, AlbertADF; 2017Geometry optimizationBP86TZ2P-5.48365514; Eh
thumbnail.jpeg5-Dec-2016th@c82_app1_39706Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.44428706; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr5Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49249781; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr6Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.49173517; Eh
thumbnail.jpeg5-Dec-2016th@c82_ipr8Roser, MoralesADF; 2013; 01Geometry optimizationDFTTZP-26.50297963; Eh
thumbnail.jpeg5-Dec-2016/th@c82_ipr8_frequencies th@c82_ipr8_freqRoser, MoralesADF; 2013; 01Single point MinimumDFTTZP-