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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 alkyne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -308.494717503; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_O2_S_H_c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1849.88095087; Eh | ||||
13-Jul-2018 | /M06_calculations bh_TS_c6_c8_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2007.04322247; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c6_yne_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2007.06263261; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c8-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2007.89457347; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1816.65964985; Eh | ||||
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 | /M06_calculations bh_c10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1470.93986042; 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 |
Results 51-60 of 94 (Search time: 0.002 seconds).