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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1059.70635872; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -3863.79683004; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1519.15553030; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1519.15410574; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Re_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.06666690; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Re_Up_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.06585532; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T_scis_strans_Crot | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -230.937033342; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T1_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1282.08456519; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T1_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1282.08706201; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_3 T2_Et3NHBF4_Cis_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -4763.63566518; Eh |
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