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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jun-2019 | Mo-12 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2381.62971876; Eh | ||||
24-Jun-2019 | Formanilide-cis | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -400.693157100; Eh | ||||
24-Jun-2019 | Formanilide-trans | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -400.692607514; Eh | ||||
18-Mar-2019 | Deprotonation_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.245134773; Eh | ||||
18-Mar-2019 | Protonation_with_formanilide | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** | -650.251323185; Eh | ||||
24-Jun-2019 | Mo-14 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1941.61641406; Eh | ||||
24-Jun-2019 | Mo-ts-6-7 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2265.93166626; 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 | ||||
24-Jun-2019 | Aniline | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GEN | -287.406606469; Eh |
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Subject
- 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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