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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 Transition_state_TS6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -3136.53087938; 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 | /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 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 COF-Co_doublet_M06-L | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | UM06L | DEF2TZVP DEF2SVP GEN | -2528.58873168; Eh | |||
 | 6-Nov-2023 | co2 | Penas, Francesc | Gaussian; 16; EM64W-G16RevC.01 | Single point Minimum | - | 6-31G(D,P) | -188.582581112; Eh | |||
 | 1-Apr-2023 | co-pc_HOCO_+2_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -3238.20664368; Eh | |||
 | 1-Apr-2023 | co-pc-Py_+1_3_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | UM06 | GEN | -3297.49912502; Eh | |||
 | 1-Apr-2023 | co-pc-Py_+1_1_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -3297.48337469; Eh | |||
 | 1-Apr-2023 | H3O+_pcm_f_m6_pc2 | Cooksy, Andrew | Gaussian; 16; EM64L-G16RevB.01 | Single point Minimum | RM06 | GEN | -76.8291354205; Eh |
Results 121-130 of 249 (Search time: 0.002 seconds).