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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jun-2022 | /Reaction_mechanism/Other Transition_state_TS8 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52244484; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Intermediate_6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.53584576; Eh | |||
 | 14-Oct-2022 | /Si-H_vibrations III | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1639.12818576; Eh | |||
 | 14-Oct-2022 | /Si-H_vibrations II | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1639.13138004; Eh | |||
 | 14-Oct-2022 | /Si-H_vibrations Silane | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31+G(D,P) 6-31G(D,P) GEN | -635.636500314; Eh | |||
 | 24-May-2024 | /Molecules MeOH | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2SVP GEN | -115.560950993; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_AsO(OH)2 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4273.34227418; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_AcO | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4193.56318121; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_H2O_MeO | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4080.31603927; Eh | |||
| 24-May-2024 | /Ligand_Exchange_M2 Defect_OH_Sarin | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | DEF2TZVP DEF2SVP GEN | -4714.28497946; Eh |
Results 51-60 of 72 (Search time: 0.002 seconds).