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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | /B3LYPD3_calculations OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -228.697666228; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-1-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1969.68042250; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-3-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1737.98290065; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-3re | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1509.26060772; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-4-c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.29871340; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c1-4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.78622863; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c3-c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.77678372; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c4-c10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.83598438; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c4-c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1700.55947765; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c4-OAc-c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1700.55818722; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c6-c7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.76186996; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c6-O2-S-H-c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1850.99515630; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c7-c9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1930.76029568; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c8-c9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1779.12982508; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations TS-c8-c9-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2007.86267805; Eh | ||||
4-Sep-2023 | b3lypSP_H1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.1026918; Eh | ||||
4-Sep-2023 | b3lypSP_H3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.0689038; Eh | ||||
4-Sep-2023 | b3lypSP_H5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1140.0974033; Eh | ||||
4-Sep-2023 | b3lypSP_I1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4369845; Eh | ||||
4-Sep-2023 | b3lypSP_I4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1061.4383142; Eh |