Browsing by Subject C-C coupling
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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 1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1740.99750973; 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 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1509.30203560; 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 5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2904.39024100; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations 7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -2752.01733165; Eh | ||||
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 | /B3LYPD3_calculations Allylacetate | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -345.910038240; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c1 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.80421985; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.84615333; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1817.31242439; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1589.08044526; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.86872617; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c4-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1700.58620775; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1471.38375990; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c5-O2-S | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1621.79357470; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c5-O2-S-H | Funes-Ardoiz, Ignacio | - | Single point Structure | - | - | - | ||||
13-Jul-2018 | /B3LYPD3_calculations c5-O2-T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -1621.77083293; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1622.27265526; Eh | ||||
13-Jul-2018 | /B3LYPD3_calculations c6-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -1851.00326084; Eh |