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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2022 | THF | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -232.354615349; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_4_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AM64L-G09RevC.01 | Single point Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) GEN | -1968.07177083; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSb | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1756.79159367; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSc | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1871.37847893; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSa | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1642.20206882; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSe | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1720.85851205; Eh | |||
 | 21-Feb-2022 | /silane_reactivity TSf | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1796.11762471; Eh | |||
 | 8-Aug-2022 | val-TS-UR | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06 | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | -2221.15874570; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Intermediate_5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52827057; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Transition_state_TS6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -3136.53087938; Eh |
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