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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2021 | /initial_complexes Complex_10_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -374.064369014; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_17_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -2133.58900411; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_4_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1967.66024194; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_17_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -2133.16817146; Eh | |||
 | 14-Sep-2022 | /pre-catalysts cat-6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.62837899; Eh | |||
 | 14-Sep-2022 | /pre-catalysts cat-7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.59667250; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSd | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1681.52939476; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1348.38872323; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-3 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1347.90778363; Eh | |||
 | 21-Feb-2022 | /pre-catalysts cat-4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1119.23294145; Eh |
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