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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 COF-Co_doublet_M06-L | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -2528.58873168; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Alkene | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -196.357144090; Eh | |||
 | 13-Jun-2022 | /Electronic_structure/DFs COF-Co_quartet_B3LYP | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -2528.85785082; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism/Other Transition_state_TS9 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -3136.50842257; Eh | |||
 | 13-Jun-2022 | /Reaction_mechanism Borane | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM06L | DEF2SVP GEN | -411.513141102; Eh | |||
 | 1-Jul-2022 | /Ligands 1c | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -1068.22440146; Eh | |||
 | 1-Jul-2022 | /Ligands 1a | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -1084.25975238; Eh | |||
 | 1-Jul-2022 | /Ligands 1d | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G** 6-31+G* GEN | -915.855778020; Eh |
Results 11-18 of 18 (Search time: 0.001 seconds).