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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_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1059.70562759; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1098.97179735; Eh | ||||
| 7-Apr-2019 | /Catalytic_cycle_4 T4Syn_Re_Down_Cis_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | RM062X | - | -1858.06776467; Eh | ||||
| 3-Oct-2019 | ircfor_DMF_sp2_ts_pdpme32_c_transnoulliu_calcall | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28915783; Eh | ||||
| 3-Oct-2019 | ircfor_DMF_sp2_ts_pdpme32_c_transnoulliu_calcall_c | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.32222098; 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 EpiI3_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1519.15691124; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -3863.80197292; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1059.72219050; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI3_CisDD_to_TransDU_2 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1059.70494067; Eh |
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- 294 Imine Condensation
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