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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-1c | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1795.74903391; Eh | |||
![]() | 24-Jun-2019 | Post_hydride_transfer | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -1940.43681816; Eh | |||
![]() | 24-Jun-2019 | Mo-1a | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G** GENECP | -2123.28815542; Eh | |||
![]() | 27-Aug-2019 | Mo-ts-14-15 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -2381.62157068; 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-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-4-alt2 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2487.85152738; Eh | |||
![]() | 27-Aug-2019 | Mo-ts-12-13 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1941.61009948; Eh | |||
![]() | 27-Aug-2019 | Mo-ts-9a-12 | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G** GENECP | -1940.43939441; Eh | |||
![]() | 27-Aug-2019 | Mo-4-alt3 | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** GENECP | -2487.85481184; Eh |
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Subject
- 210 Carbocations
- 210 Dications
- 210 Lewis acids
- 185 Reaction mechanisms
- 177 Density functional calculations
- 177 Iron
- 151 Homogeneous catalysis
- 117 Cooperative effects
- 117 Metalation
- 117 Sodium
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