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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.jpeg11-Nov-2022Ta_Sulfido_2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2232.64733545; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_4Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-3382.80281926; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_6Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-3846.69194609; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_7Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.60596062; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_APuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-2233.81033037; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_BPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.57146099; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_B_tripletPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.55216573; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_BPPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.57631119; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_CPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56996278; Eh
thumbnail.jpeg11-Nov-2022Ta_Sulfido_C_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBELANL2DZ 6-31G(D,P) GENECP-1962.56935141; Eh