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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2018 | 5t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1321.96267939; Eh | ||||
13-Jul-2018 | O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -150.299476879; Eh | ||||
13-Jul-2018 | TS8t-9t-C2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3663.58083308; Eh | ||||
13-Jul-2018 | TS8t-9t-C3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3663.58586922; Eh | ||||
13-Jul-2018 | H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -76.4230585533; Eh | ||||
13-Jul-2018 | TS10t-11t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.53219576; Eh | ||||
13-Jul-2018 | 10t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.55927067; Eh | ||||
13-Jul-2018 | 22t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -3434.56067756; Eh | ||||
13-Jul-2018 | 20t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.97597409; Eh | ||||
13-Jul-2018 | 17t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -861.698599367; Eh |
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- 40 Coupling reaction
- 40 Oxidation
- 40 Ruthenium