Browsing by Subject Hydrogen transfer
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2020 | 5MCC-Int2_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.00730607; Eh | |||
 | 19-May-2020 | 5MCC-Int_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14245263; Eh | |||
 | 19-May-2020 | 5MCC-O-2_(with_TBD-H(+)_and_AcIm) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.02135116; Eh | |||
 | 19-May-2020 | 5MCC-O_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.15501828; Eh | |||
 | 19-May-2020 | 5MCC-OAc_(with_TBD_and_Im-H) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.02885944; Eh | |||
 | 19-May-2020 | 5MCC-OH_(and_TBD) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.16040105; Eh | |||
 | 19-May-2020 | 6MCC-Int1_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14615689; Eh | |||
 | 19-May-2020 | 6MCC-Int2_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01727014; Eh | |||
 | 19-May-2020 | 6MCC-O-1_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14243556; Eh | |||
 | 19-May-2020 | 6MCC-O-2_(with_TBD-H(+)_and_AcIm) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01684527; Eh | |||
 | 19-May-2020 | 6MCC-OAc_(with_TBD_and_Im-H) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.03950672; Eh | |||
 | 19-May-2020 | 6MCC-OH_(and_TBD) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.15783113; Eh | |||
 | 19-May-2020 | AcIm | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -378.857579692; Eh | |||
 | 11-Feb-2022 | HNSi_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00649053; Eh | |||
 | 11-Feb-2022 | HNSi_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4103607; Eh | |||
 | 11-Feb-2022 | HNSi_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00324422; Eh | |||
 | 11-Feb-2022 | HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4070494; Eh | |||
 | 11-Feb-2022 | Me2PhSi | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -600.978411362; Eh | |||
 | 11-Feb-2022 | Me2PhSi_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP GEN | -601.1163583; Eh | |||
 | 11-Feb-2022 | Me2PhSiH | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -601.630460841; Eh |