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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 H2O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -151.615070481; 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-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-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 HOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -229.178252613; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -76.4671065915; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations 2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -615.810870096; 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-c4-c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1700.55947765; Eh |
Results 21-30 of 43 (Search time: 0.002 seconds).