Browsing by Subject Nitrene

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-Feb-2022HNSi_s_v1Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-1476.00649053; Eh
thumbnail.jpeg11-Feb-2022HNSi_s_v1_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP GEN-1476.4103607; Eh
thumbnail.jpeg11-Feb-2022HNSi_s_v2Pérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-1476.00324422; Eh
thumbnail.jpeg11-Feb-2022HNSi_s_v2_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP GEN-1476.4070494; Eh
thumbnail.jpeg11-Feb-2022Me2PhSiPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-600.978411362; Eh
thumbnail.jpeg11-Feb-2022Me2PhSi_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP GEN-601.1163583; Eh
thumbnail.jpeg11-Feb-2022Me2PhSiHPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-601.630460841; Eh
thumbnail.jpeg11-Feb-2022Me2PhSiH_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP GEN-601.769459; Eh
thumbnail.jpeg12-Feb-2022MECP_s_freqPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-2487.68161421; Eh
thumbnail.jpeg12-Feb-2022MECP_s_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP DEF2QZVP GEN-26981.8898229; Eh
thumbnail.jpeg12-Feb-2022MECP_t_freqPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPLANL2DZ 6-31G(D,P) GENECP-2487.68161453; Eh
thumbnail.jpeg12-Feb-2022MECP_t_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP DEF2QZVP GEN-26981.894458; Eh
thumbnail.jpeg11-Feb-2022step_000_s_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP DEF2QZVP GEN-26981.8432989; Eh
thumbnail.jpeg11-Feb-2022step_000_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66577180; Eh
thumbnail.jpeg11-Feb-2022step_000_t_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP DEF2QZVP GEN-26981.8816319; Eh
thumbnail.jpeg11-Feb-2022step_001_s_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP DEF2QZVP GEN-26981.8424913; Eh
thumbnail.jpeg11-Feb-2022step_001_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66569935; Eh
thumbnail.jpeg11-Feb-2022step_001_t_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPDEF2TZVP DEF2QZVP GEN-26981.881418; Eh
thumbnail.jpeg11-Feb-2022step_002_s_SPPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYPDEF2TZVP DEF2QZVP GEN-26981.8414766; Eh
thumbnail.jpeg11-Feb-2022step_002_tPérez-Soto, RaúlGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-2487.66553947; Eh