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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Diphenylamide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -631.568673208; Eh | ||||
24-Jun-2019 | Mo-3 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1824.75926830; Eh | ||||
24-Jun-2019 | Mo-5 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1825.95569644; Eh | ||||
24-Jun-2019 | Mo-5-alt1 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1825.95385541; Eh | ||||
24-Jun-2019 | Mo-9b | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1979.75973133; Eh | ||||
24-Jun-2019 | Mo-ts-9-14 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1940.43939441; Eh | ||||
24-Jun-2019 | Mo-ts-14-15-Li | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1786.86313790; Eh | ||||
24-Jun-2019 | Mo-ts-6-7-Li | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2111.18456772; Eh | ||||
24-Jun-2019 | Mo-ts-CNH | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2265.91885135; Eh | ||||
24-Jun-2019 | Mo-ts-13-9 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2381.62075659; Eh |
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