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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_HOAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -229.041449914; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c4_OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1699.55852214; Eh | ||||
13-Jul-2018 | /M06_calculations bh_allylacetate | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -345.667202520; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c5_O2_S_H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1849.88200163; Eh | ||||
13-Jul-2018 | /M06_calculations bh_c5_O2_S | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -1620.81830543; Eh | ||||
13-Jul-2018 | /M06_calculations bh_int7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-311++G** | -2750.38801372; Eh | ||||
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 |
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