Browsing by Subject Acylation
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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 | |||
 | 19-May-2020 | TS1 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.15098023; Eh | |||
 | 19-May-2020 | TS2_(freq) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | |||
 | 19-May-2020 | TS2_(opt) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | |||
 | 19-May-2020 | TS3 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.14590348; Eh | |||
 | 19-May-2020 | TS4 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.14131478; Eh | |||
 | 19-May-2020 | TS5 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1776.01597695; Eh | |||
 | 19-May-2020 | TS5_1 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1776.01017940; Eh |