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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 EpiT2_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1519.15465585; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -3863.79955786; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1059.70535466; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1059.70430901; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Re_Up_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.07061378; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Re_Up_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.07861110; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Si_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.05948149; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Anti_Re_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.06040485; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Re_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.04325841; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Si_Down_Trans_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1858.05659239; Eh |
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