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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 c8 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1779.14939595; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations 4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1588.61959699; Eh | ||||
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-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-c8-c9-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2007.86267805; 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 c9-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2007.90866609; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1779.18657607; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1509.30203560; Eh |
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