Browsing by Subject C-H activation
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TS_H1 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -259.6873073; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TS_H2 | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -103.1793484; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TS_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -109.0498481; Eh | ||||
2-Nov-2020 | /DPC/re-position CAS_DPC_re-position_TSprim_OH | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -113.0414472; Eh | ||||
28-Jul-2022 | hexanoic-MnIII_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2600407; Eh | ||||
28-Jul-2022 | hexanoic-MnIII_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.278459; Eh | ||||
28-Jul-2022 | hexanoic-MnIII_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2923937; Eh | ||||
28-Jul-2022 | hexanoic-MnIV_oxyl_S0 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2726177; Eh | ||||
28-Jul-2022 | hexanoic-MnIV_oxyl_S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2936001; Eh | ||||
28-Jul-2022 | hexanoic-MnIV_oxyl_S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2745739; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-beta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2464312; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-delta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2622492; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-delta-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.258796; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-gamma-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2623944; Eh | ||||
28-Jul-2022 | hexanoic-TS_carb-gamma-S2 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2587802; Eh | ||||
28-Jul-2022 | hexanoic-TS_oxo-beta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2889577; Eh | ||||
28-Jul-2022 | hexanoic-TS_oxo-delta-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2881913; Eh | ||||
28-Jul-2022 | hexanoic-TS_oxo-gamma-S1 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UB3LYP | DEF2TZVPP | -2609.2828292; Eh | ||||
5-Jul-2022 | isomerization_RC_CF3 | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2706.84879694; Eh | ||||
5-Jul-2022 | isomerization_reactant_complex_H | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2370.10153266; Eh |