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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Feb-2022 | /pre-catalysts cat-5 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1118.75137696; Eh | |||
 | 14-Sep-2022 | /PBE0 PBE0_cat-4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1118.03194683; Eh | |||
 | 14-Sep-2022 | /PBE0 PBE0_TSa | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1640.57481744; Eh | |||
 | 14-Sep-2022 | /PBE0 PBE0_cat-2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1346.93436887; Eh | |||
 | 21-Feb-2022 | /hydrides Co-hydride_1u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.65126085; Eh | |||
 | 21-Feb-2022 | /hydrides Co-hydride_3u | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1004.64890302; Eh | |||
 | 1-Jul-2022 | /Complexes 2c | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1539.98087963; Eh | |||
 | 1-Jul-2022 | /Complexes Li(THF)4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -936.951678004; Eh | |||
 | 1-Jul-2022 | /Complexes 2d-1 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1155.22703159; Eh | |||
 | 1-Jul-2022 | /Ligands 1b | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1237.84889712; Eh |
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