Browsing by Author Pérez-Soto, Raúl
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | Me2PhSi | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) GEN | -600.978411362; Eh | ||||
11-Feb-2022 | Me2PhSi_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2TZVP GEN | -601.1163583; Eh | ||||
11-Feb-2022 | Me2PhSiH | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -601.630460841; Eh | ||||
11-Feb-2022 | Me2PhSiH_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -601.769459; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.20906960; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8704643; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21271625; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8726177; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-3-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21681119; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-3-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8747775; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-4 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21407774; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AR-4_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8721016; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21377878; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8748351; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-2-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21732421; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-2-lowest_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8758447; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-3 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1919.21232067; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0 I0-AS-3_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -1919.8675503; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2699.62152651; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I0Nu I0Nu-1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2700.4894914; Eh |