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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jun-2022 | /Electronic_structure/DFs COF-Co_doublet_B3LYP | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP DEF2SVP GEN | -2528.85526859; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Transition_state_TS4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52580957; Eh | |||
 | 13-Jun-2022 | /Electronic_structure/DFs COF-Co_quartet_PBE | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBEPBE | DEF2TZVP DEF2SVP GEN | -2527.14993689; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism/Other Transition_state_TS4a | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.52415758; 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 | /Electronic_structure/DFs COF-Co_doublet_PBE0 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2TZVP DEF2SVP GEN | -2527.23649678; Eh | |||
 | 13-Jun-2022 | /Electronic_structure/DFs COF-Co_doublet_PBE | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBEPBE | DEF2TZVP DEF2SVP GEN | -2527.15710842; Eh | |||
 | 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_4 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM06L | DEF2TZVP DEF2SVP GEN | -3136.55996072; 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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