1. Institute of Chemical Research of Catalonia

Browsing by Subject Carbon dioxide fixation

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Showing results 1 to 20 of 1153  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-May-20205MCC-Int2_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.00730607; Eh
thumbnail.jpeg19-May-20205MCC-Int_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14245263; Eh
thumbnail.jpeg19-May-20205MCC-O-2_(with_TBD-H(+)_and_AcIm)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.02135116; Eh
thumbnail.jpeg19-May-20205MCC-O_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.15501828; Eh
thumbnail.jpeg19-May-20205MCC-OAc_(with_TBD_and_Im-H)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.02885944; Eh
thumbnail.jpeg19-May-20205MCC-OH_(and_TBD)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.16040105; Eh
thumbnail.jpeg19-May-20206MCC-Int1_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14615689; Eh
thumbnail.jpeg19-May-20206MCC-Int2_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.01727014; Eh
thumbnail.jpeg19-May-20206MCC-O-1_(and_TBD-H(+))Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.14243556; Eh
thumbnail.jpeg19-May-20206MCC-O-2_(with_TBD-H(+)_and_AcIm)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.01684527; Eh
thumbnail.jpeg19-May-20206MCC-OAc_(with_TBD_and_Im-H)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1776.03950672; Eh
thumbnail.jpeg19-May-20206MCC-OH_(and_TBD)Villar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRwB97XD6-311G(D,P)-1397.15783113; Eh
thumbnail.jpeg4-Jul-2024A1bTGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82597482; Eh
thumbnail.jpeg4-Jul-2024A1bT-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.82597494; Eh
thumbnail.jpeg4-Jul-2024A1SGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82848950; Eh
thumbnail.jpeg4-Jul-2024A1S-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82848952; Eh
thumbnail.jpeg4-Jul-2024A1TGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82170288; Eh
thumbnail.jpeg4-Jul-2024A1T-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82170291; Eh
thumbnail.jpeg4-Jul-2024A2SGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumONIOM; B3LYP; UFFDUMMY MIXED-5632.82185973; Eh
thumbnail.jpeg4-Jul-2024A2S-freqGarcía-Padilla, EduardoGaussian; 16; AM64L-G16RevA.03Single point StructureONIOM; B3LYP; UFFDUMMY MIXED-5632.82186006; Eh
Showing results 1 to 20 of 1153  next >