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. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Dec-2022 | /dispersion_interaction/pro-R Base_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -371.060322384; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Base_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.1985184; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Base_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.1963873; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Complex_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2511.49145523; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Complex_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.197126; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R Complex_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.1496493; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R TS_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2882.57192247; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-R TS_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.409343; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Base_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -371.061775508; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Base_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.2001868; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Base_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -371.1980548; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Complex_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2511.48946261; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Complex_opt_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.1945566; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S Complex_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2512.1554954; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S TS_opt | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -2882.57552109; Eh | ||||
26-Dec-2022 | /dispersion_interaction/pro-S TS_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -2883.4170418; Eh | ||||
11-Feb-2022 | HNSi_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00649053; Eh | ||||
11-Feb-2022 | HNSi_s_v1_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4103607; Eh | ||||
11-Feb-2022 | HNSi_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00324422; Eh | ||||
11-Feb-2022 | HNSi_s_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP GEN | -1476.4070494; Eh |