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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Aug-2019 | Mo-12 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2225.51276459; Eh | ||||
27-Aug-2019 | Mo-14 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2381.62157317; Eh | ||||
27-Aug-2019 | Mo-ts-12-13-Li | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1786.86313790; Eh | ||||
19-Mar-2021 | Na2-I1 | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3414.59733711; Eh | ||||
19-Mar-2021 | Na2-R | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2686.37109068; Eh | ||||
27-Aug-2019 | Mo-11 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2381.62106693; Eh | ||||
27-Aug-2019 | Mo-10 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2381.62971876; Eh | ||||
27-Aug-2019 | Mo-4-gas-triplet | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G** GENECP | -2487.77743547; Eh | ||||
24-Jun-2019 | Mo-ts-3-5 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1825.91596462; Eh | ||||
24-Jun-2019 | Mo-9b-alt1 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | - | 6-31+G** | -1979.74036353; Eh |
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- 185 Reaction mechanisms
- 177 Density functional calculations
- 177 Iron
- 151 Homogeneous catalysis
- 117 Cooperative effects
- 117 Metalation
- 117 Sodium
- 91 Molybdenum
- 60 Hydrogenation
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