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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 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 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 EpiT4_CisDD_to_TransDU_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1098.96879170; Eh | ||||
| 3-Oct-2019 | DMF_sp2_ts_pdpme3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15736890; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_3 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -3863.79832885; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_4 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RM062X | - | -1098.97095042; Eh | ||||
| 7-Apr-2019 | /Epimerization_of_the_3R_S_center EpiI2_CisDD_to_TransDU_1 | Fianchini, Mauro | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | - | -1519.17352128; 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 | ||||
| 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 |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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