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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | /M06_calculations bh_c9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1778.04033049; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1470.97765645; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c6_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1849.89455481; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c8 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1777.98815319; Eh | ||||
13-Jul-2018 | /M06_calculations bh_alk | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -308.232675974; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c9_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2006.62463045; Eh | ||||
13-Jul-2018 | /M06_calculations bh_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -228.561679204; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c6_yne | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1929.54657591; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c8_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2006.60092827; Eh | ||||
13-Jul-2018 | /M06_calculations bh_MECP_S | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1620.79674410; Eh |
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