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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2019 | /Catalytic_cycle_1 stransECinnamaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -422.485822172; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T_scis_strans_Cinn | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -422.470454513; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 2-ChloroTropone | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -804.581464676; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 scisECinnamaldehyde | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -422.484068737; Eh | ||||
7-Apr-2019 | /Catalytic_cycle_1 T1_Cis_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1473.62566406; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3863.81826777; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI1_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1059.70599279; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1098.96905642; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI1_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3863.80035017; Eh | ||||
7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1519.15190769; Eh |
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